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KEYORGANICS-ZINC03063734

MMsINC code: MMs02111981

Type: Neutral
Formula: C18H15ClN2S
SMILES:   Clc1ccc(cc1)Cc1nc(SCC=C)c2c(n1)cccc2
InChI:   InChI=1/C18H15ClN2S/c1-2-11-22-18-15-5-3-4-6-16(15)20-17(21-18)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.851 g/mol  logS: -6.33235  SlogP: 5.15207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124352  Sterimol/B1: 2.21135  Sterimol/B2: 3.62424  Sterimol/B3: 4.78153
  Sterimol/B4: 11.048  Sterimol/L: 14.0448 
 
 Surface and Volume Properties
  Accessible surface: 577.397  Positive charged surface: 286.264  Negative charged surface: 285.725  Volume: 309.875
  Hydrophobic surface: 468.145  Hydrophilic surface: 109.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.