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OTAVA-ZINC01281098

 MMsINC code: MMs02559933
Type: Neutral
Formula: C20H13N3O2S3
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(c2cc(ccc2)C(=O)Nc2sccn2)C1=S
InChI:   InChI=1/C20H13N3O2S3/c24-17(22-19-21-9-10-27-19)14-7-4-8-15(12-14)23-18(25)16(28-20(23)26)11-13-5-2-1-3-6-13/h1-12H,(H,21,22,24)/b16-11-

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Potential Energy
Epot(MMFF94)=133.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -7.50317  SlogP: 4.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405514  Sterimol/B1: 3.88038  Sterimol/B2: 4.41571  Sterimol/B3: 4.93053
  Sterimol/B4: 6.56726  Sterimol/L: 21.2967 
 
 Surface and Volume Properties
  Accessible surface: 659.144  Positive charged surface: 300.157  Negative charged surface: 358.987  Volume: 361.5
  Hydrophobic surface: 462.133  Hydrophilic surface: 197.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.