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PUBCHEM-ZINC00994975

 MMsINC code: MMs02752119
Type: Neutral
Formula: C9H9ClN2S
SMILES:   Clc1cc2[nH]c(SCC)nc2cc1
InChI:   InChI=1/C9H9ClN2S/c1-2-13-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.704 g/mol  logS: -4.48922  SlogP: 3.3283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135269  Sterimol/B1: 2.37525  Sterimol/B2: 2.3762  Sterimol/B3: 3.91116
  Sterimol/B4: 4.03435  Sterimol/L: 14.2261 
 
 Surface and Volume Properties
  Accessible surface: 404.322  Positive charged surface: 207.121  Negative charged surface: 197.201  Volume: 190.875
  Hydrophobic surface: 293.876  Hydrophilic surface: 110.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.