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MAYBRIDGE-ZINC04323604

 MMsINC code: MMs02166046
Type: Neutral
Formula: C11H13ClN2S
SMILES:   Clc1ccc(cc1)CSC1=NC(CN1)C
InChI:   InChI=1/C11H13ClN2S/c1-8-6-13-11(14-8)15-7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.758 g/mol  logS: -3.88396  SlogP: 3.1873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655598  Sterimol/B1: 2.0642  Sterimol/B2: 2.40402  Sterimol/B3: 4.04921
  Sterimol/B4: 4.59604  Sterimol/L: 15.4879 
 
 Surface and Volume Properties
  Accessible surface: 466.051  Positive charged surface: 271.753  Negative charged surface: 194.299  Volume: 221.875
  Hydrophobic surface: 350.545  Hydrophilic surface: 115.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.