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ASINEX-ZINC04578316

 MMsINC code: MMs00353484
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccccc1CSCC(=O)N\N=C(\CC)/c1cc2OCCOc2cc1
InChI:   InChI=1/C20H21ClN2O3S/c1-2-17(14-7-8-18-19(11-14)26-10-9-25-18)22-23-20(24)13-27-12-15-5-3-4-6-16(15)21/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,24)/b22-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -6.02185  SlogP: 4.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300094  Sterimol/B1: 2.56329  Sterimol/B2: 2.93676  Sterimol/B3: 5.63188
  Sterimol/B4: 9.23641  Sterimol/L: 20.9086 
 
 Surface and Volume Properties
  Accessible surface: 694.354  Positive charged surface: 414.784  Negative charged surface: 279.57  Volume: 372.5
  Hydrophobic surface: 566.932  Hydrophilic surface: 127.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.