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IFLAB-ZINC00629275

 MMsINC code: MMs01979428
Type: Neutral
Formula: C21H15N3O2S2
SMILES:   S1C=Cn2cc(nc12)-c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H15N3O2S2/c25-28(26,19-10-7-15-3-1-2-4-17(15)13-19)23-18-8-5-16(6-9-18)20-14-24-11-12-27-21(24)22-20/h1-14,23H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -7.0336  SlogP: 5.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855453  Sterimol/B1: 2.47913  Sterimol/B2: 3.76562  Sterimol/B3: 3.86968
  Sterimol/B4: 9.21148  Sterimol/L: 16.5371 
 
 Surface and Volume Properties
  Accessible surface: 633.743  Positive charged surface: 289.864  Negative charged surface: 336.398  Volume: 355
  Hydrophobic surface: 505.667  Hydrophilic surface: 128.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.