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PUBCHEM-ZINC01211111

 MMsINC code: MMs02788626
Type: Neutral
Formula: C14H9NO2S3
SMILES:   S1\C(=C/c2oc(Sc3ccccc3)cc2)\C(=O)NC1=S
InChI:   InChI=1/C14H9NO2S3/c16-13-11(20-14(18)15-13)8-9-6-7-12(17-9)19-10-4-2-1-3-5-10/h1-8H,(H,15,16,18)/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -7.25203  SlogP: 3.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104654  Sterimol/B1: 2.82865  Sterimol/B2: 4.98808  Sterimol/B3: 5.3856
  Sterimol/B4: 6.53314  Sterimol/L: 13.8453 
 
 Surface and Volume Properties
  Accessible surface: 524.141  Positive charged surface: 213.795  Negative charged surface: 310.346  Volume: 268.375
  Hydrophobic surface: 334.3  Hydrophilic surface: 189.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.