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IBS-ZINC02094029

 MMsINC code: MMs01783021
Type: Neutral
Formula: C31H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C3=C2CCC3)
c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C31H28N2O6S/c1-18-10-12-21(13-11-18)40(36,37)33-27(16-20-17-32-26-9-4-3-6-22(20)26)31(35)38-28-15-14-24-23-7-5-8-25(23)30(34)39-29(24)19(28)2/h3-4,6,9-15,17,27,32-33H,5,7-8,16H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.639 g/mol  logS: -8.26367  SlogP: 5.13641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077326  Sterimol/B1: 2.8581  Sterimol/B2: 4.33901  Sterimol/B3: 6.47326
  Sterimol/B4: 6.53448  Sterimol/L: 20.7137 
 
 Surface and Volume Properties
  Accessible surface: 771.445  Positive charged surface: 466.117  Negative charged surface: 302.425  Volume: 505.5
  Hydrophobic surface: 597.518  Hydrophilic surface: 173.927
 
 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.