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IBS-ZINC02361671

 MMsINC code: MMs01843386
Type: Neutral
Formula: C17H14ClN3O3S
SMILES:   Clc1cc(-c2oc(cc2)\C=C(\Sc2nc([nH]n2)C)/C(O)=O)c(cc1)C
InChI:   InChI=1/C17H14ClN3O3S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(22)23)25-17-19-10(2)20-21-17/h3-8H,1-2H3,(H,22,23)(H,19,20,21)/b15-8+

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Potential Energy
Epot(MMFF94)=72.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.836 g/mol  logS: -7.28888  SlogP: 4.55274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704726  Sterimol/B1: 2.04329  Sterimol/B2: 3.26953  Sterimol/B3: 5.28682
  Sterimol/B4: 7.60112  Sterimol/L: 18.3214 
 
 Surface and Volume Properties
  Accessible surface: 616.78  Positive charged surface: 314.733  Negative charged surface: 302.048  Volume: 325.625
  Hydrophobic surface: 482.812  Hydrophilic surface: 133.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01843387
IBS-ZINC02361671