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ASINEX-ZINC00868034

 MMsINC code: MMs00200479
Type: Neutral
Formula: C17H12ClN5OS
SMILES:   Clc1sc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H12ClN5OS/c18-16-6-5-15(25-16)13-7-14(22-21-13)17(24)23-20-9-10-8-19-12-4-2-1-3-11(10)12/h1-9,19H,(H,21,22)(H,23,24)/b20-9+

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Potential Energy
Epot(MMFF94)=75.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.836 g/mol  logS: -5.48029  SlogP: 4.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97072e-07  Sterimol/B1: 2.17458  Sterimol/B2: 2.19542  Sterimol/B3: 2.47658
  Sterimol/B4: 7.16299  Sterimol/L: 20.4852 
 
 Surface and Volume Properties
  Accessible surface: 614.589  Positive charged surface: 275.294  Negative charged surface: 333.451  Volume: 319
  Hydrophobic surface: 427.157  Hydrophilic surface: 187.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.