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ENAMINE-ZINC03271223

 MMsINC code: MMs01342690
Type: Neutral
Formula: C31H28N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1OC)C)c
1ccccc1)=O
InChI:   InChI=1/C31H28N2O6S/c1-21-15-16-28(38-2)26(19-21)32-30(34)29(23-10-4-3-5-11-23)39-31(35)24-12-8-13-25(20-24)40(36,37)33-18-17-22-9-6-7-14-27(22)33/h3-16,19-20,29H,17-18H2,1-2H3,(H,32,34)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.639 g/mol  logS: -7.97653  SlogP: 5.38729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11683  Sterimol/B1: 2.10161  Sterimol/B2: 2.38009  Sterimol/B3: 8.78291
  Sterimol/B4: 10.0539  Sterimol/L: 20.3605 
 
 Surface and Volume Properties
  Accessible surface: 876.727  Positive charged surface: 521.751  Negative charged surface: 354.977  Volume: 513.375
  Hydrophobic surface: 762.685  Hydrophilic surface: 114.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.