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CHEMBLOCK-ZINC04727945

MMsINC code: MMs00574941

Type: Neutral
Formula: C12H11NS2
SMILES:   s1cccc1C(=S)NCc1ccccc1
InChI:   InChI=1/C12H11NS2/c14-12(11-7-4-8-15-11)13-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -4.34054  SlogP: 3.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921836  Sterimol/B1: 3.19868  Sterimol/B2: 3.46991  Sterimol/B3: 4.03867
  Sterimol/B4: 5.76276  Sterimol/L: 14.1329 
 
 Surface and Volume Properties
  Accessible surface: 456.991  Positive charged surface: 201.456  Negative charged surface: 255.535  Volume: 222.75
  Hydrophobic surface: 380.938  Hydrophilic surface: 76.053
 
 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.