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IBS-ZINC02361673

 MMsINC code: MMs01843389
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)=66.7566 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: 0.154218  Sterimol/B1: 2.27574  Sterimol/B2: 5.26147  Sterimol/B3: 6.31326
  Sterimol/B4: 6.66932  Sterimol/L: 13.4692 
 
 Surface and Volume Properties
  Accessible surface: 615.397  Positive charged surface: 318.948  Negative charged surface: 296.449  Volume: 325.75
  Hydrophobic surface: 459.281  Hydrophilic surface: 156.116
 
 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


MMs01843390
IBS-ZINC02361673