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ASINEX-ZINC04230920

MMsINC code: MMs00320436

Type: Neutral
Formula: C17H17ClN6O2S
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)NNC(=O)C(C)C
InChI:   InChI=1/C17H17ClN6O2S/c1-10(2)16(26)23-22-14(25)8-27-17-11-7-21-24(15(11)19-9-20-17)13-6-4-3-5-12(13)18/h3-7,9-10H,8H2,1-2H3,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=100.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.882 g/mol  logS: -5.98774  SlogP: 2.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122945  Sterimol/B1: 2.66869  Sterimol/B2: 3.4109  Sterimol/B3: 3.42357
  Sterimol/B4: 5.61204  Sterimol/L: 22.4614 
 
 Surface and Volume Properties
  Accessible surface: 671.462  Positive charged surface: 393.738  Negative charged surface: 271.479  Volume: 352.25
  Hydrophobic surface: 440.221  Hydrophilic surface: 231.241
 
 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.