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ASINEX-ZINC00977011

 MMsINC code: MMs00227321
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cccc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)c1C
InChI:   InChI=1/C20H16ClN3O2S/c1-12-16(21)4-3-5-17(12)23-19(25)11-27-20-14(10-22)8-13-6-7-15(26-2)9-18(13)24-20/h3-9H,11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.59858  SlogP: 4.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142279  Sterimol/B1: 2.28721  Sterimol/B2: 3.08522  Sterimol/B3: 3.59402
  Sterimol/B4: 9.81231  Sterimol/L: 18.4667 
 
 Surface and Volume Properties
  Accessible surface: 655.646  Positive charged surface: 354.14  Negative charged surface: 296.622  Volume: 357.25
  Hydrophobic surface: 495.44  Hydrophilic surface: 160.206
 
 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.