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IBS-ZINC02149111

 MMsINC code: MMs01795558
Type: Neutral
Formula: C31H25NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1)=O)c
1ccc(cc1)C
InChI:   InChI=1/C31H25NO6S/c1-21-12-15-25(16-13-21)39(35,36)32-28(18-22-8-4-2-5-9-22)31(34)37-24-14-17-26-27(23-10-6-3-7-11-23)20-30(33)38-29(26)19-24/h2-17,19-20,28,32H,18H2,1H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.608 g/mol  logS: -8.83026  SlogP: 4.65818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05728  Sterimol/B1: 3.64165  Sterimol/B2: 4.49461  Sterimol/B3: 6.16961
  Sterimol/B4: 6.89562  Sterimol/L: 20.9739 
 
 Surface and Volume Properties
  Accessible surface: 797.163  Positive charged surface: 429.78  Negative charged surface: 367.382  Volume: 493.125
  Hydrophobic surface: 639.522  Hydrophilic surface: 157.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.