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ENAMINE-ZINC00144269

 MMsINC code: MMs01225486
Type: Neutral
Formula: C11H13ClN2S
SMILES:   Clc1ccc(cc1)CSC=1NCCCN=1
InChI:   InChI=1/C11H13ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.86987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.758 g/mol  logS: -3.75852  SlogP: 3.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736225  Sterimol/B1: 2.41043  Sterimol/B2: 3.50499  Sterimol/B3: 3.63943
  Sterimol/B4: 4.77989  Sterimol/L: 15.6026 
 
 Surface and Volume Properties
  Accessible surface: 463.763  Positive charged surface: 285.085  Negative charged surface: 178.678  Volume: 223.75
  Hydrophobic surface: 376.332  Hydrophilic surface: 87.431
 
 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.