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PUBCHEM-ZINC06013953

 MMsINC code: MMs03488380
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1ccc(cc1)CSCC(=O)N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C17H17ClN2OS/c1-13(15-5-3-2-4-6-15)19-20-17(21)12-22-11-14-7-9-16(18)10-8-14/h2-10H,11-12H2,1H3,(H,20,21)/b19-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.57048  SlogP: 4.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404868  Sterimol/B1: 2.29152  Sterimol/B2: 3.22498  Sterimol/B3: 4.09087
  Sterimol/B4: 7.63511  Sterimol/L: 19.4235 
 
 Surface and Volume Properties
  Accessible surface: 608.06  Positive charged surface: 312.96  Negative charged surface: 295.1  Volume: 312.5
  Hydrophobic surface: 513.941  Hydrophilic surface: 94.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.