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NCID-ZINC00005588

 MMsINC code: MMs02212891
Type: Neutral
Formula: C13H9NS2
SMILES:   S1c2c(cccc2)C(=S)Nc2c1cccc2
InChI:   InChI=1/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -5.78959  SlogP: 3.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958735  Sterimol/B1: 2.097  Sterimol/B2: 4.11087  Sterimol/B3: 4.79058
  Sterimol/B4: 5.58699  Sterimol/L: 11.7978 
 
 Surface and Volume Properties
  Accessible surface: 426.001  Positive charged surface: 189.023  Negative charged surface: 236.978  Volume: 220.875
  Hydrophobic surface: 310.422  Hydrophilic surface: 115.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.