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IBS-ZINC02095639

 MMsINC code: MMs01783481
Type: Neutral
Formula: C32H32N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C=C2CCCC)c
1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C32H32N2O6S/c1-4-5-8-22-18-30(35)40-31-21(3)29(16-15-26(22)31)39-32(36)28(17-23-19-33-27-10-7-6-9-25(23)27)34-41(37,38)24-13-11-20(2)12-14-24/h6-7,9-16,18-19,28,33-34H,4-5,8,17H2,1-3H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.682 g/mol  logS: -9.3792  SlogP: 5.77251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129029  Sterimol/B1: 4.74244  Sterimol/B2: 5.46106  Sterimol/B3: 6.03108
  Sterimol/B4: 7.61019  Sterimol/L: 19.1196 
 
 Surface and Volume Properties
  Accessible surface: 842.53  Positive charged surface: 489.215  Negative charged surface: 350.492  Volume: 532.875
  Hydrophobic surface: 633.296  Hydrophilic surface: 209.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.