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CHEMBLOCK-ZINC01679176

 MMsINC code: MMs00528588
Type: Neutral
Formula: C10H9NS2
SMILES:   S1C=C(N(c2ccccc2)C1=S)C
InChI:   InChI=1/C10H9NS2/c1-8-7-13-10(12)11(8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -3.89933  SlogP: 3.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227482  Sterimol/B1: 2.0919  Sterimol/B2: 3.61881  Sterimol/B3: 3.62758
  Sterimol/B4: 7.45244  Sterimol/L: 11.1768 
 
 Surface and Volume Properties
  Accessible surface: 388.407  Positive charged surface: 166.499  Negative charged surface: 221.909  Volume: 195.375
  Hydrophobic surface: 270.101  Hydrophilic surface: 118.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.