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ASINEX-ZINC04713834

 MMsINC code: MMs00363384
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccc(cc1)CSCC(=O)N\N=C(\C)/c1ccc(OC)cc1
InChI:   InChI=1/C18H19ClN2O2S/c1-13(15-5-9-17(23-2)10-6-15)20-21-18(22)12-24-11-14-3-7-16(19)8-4-14/h3-10H,11-12H2,1-2H3,(H,21,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -5.62086  SlogP: 4.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208777  Sterimol/B1: 1.969  Sterimol/B2: 3.61513  Sterimol/B3: 3.62286
  Sterimol/B4: 6.91385  Sterimol/L: 23.0737 
 
 Surface and Volume Properties
  Accessible surface: 655.894  Positive charged surface: 370.752  Negative charged surface: 285.142  Volume: 340.625
  Hydrophobic surface: 552.621  Hydrophilic surface: 103.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.