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MAYBRIDGE-ZINC00133512

 MMsINC code: MMs02137815
Type: Neutral
Formula: C11H7NS2
SMILES:   s1cccc1-c1sc2c(n1)cccc2
InChI:   InChI=1/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -4.3782  SlogP: 4.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.5879e-07  Sterimol/B1: 2.18361  Sterimol/B2: 2.19258  Sterimol/B3: 3.08541
  Sterimol/B4: 4.77513  Sterimol/L: 13.5228 
 
 Surface and Volume Properties
  Accessible surface: 407.426  Positive charged surface: 173.738  Negative charged surface: 233.688  Volume: 195.375
  Hydrophobic surface: 380.24  Hydrophilic surface: 27.186
 
 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.