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ASINEX-ZINC00796577

 MMsINC code: MMs00167968
Type: Neutral
Formula: C18H12ClN5O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSC=1NC(=O)C(C#N)=C(N=1)c1ccccc1
InChI:   InChI=1/C18H12ClN5O2S/c19-12-6-7-14(21-9-12)22-15(25)10-27-18-23-16(11-4-2-1-3-5-11)13(8-20)17(26)24-18/h1-7,9H,10H2,(H,21,22,25)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=50.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.846 g/mol  logS: -5.95194  SlogP: 2.82738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196768  Sterimol/B1: 2.50719  Sterimol/B2: 3.05441  Sterimol/B3: 3.1606
  Sterimol/B4: 9.10733  Sterimol/L: 19.5478 
 
 Surface and Volume Properties
  Accessible surface: 637.87  Positive charged surface: 317.762  Negative charged surface: 320.109  Volume: 337.375
  Hydrophobic surface: 396.805  Hydrophilic surface: 241.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.