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CHEMDIV-ZINC00070684

 MMsINC code: MMs00830549
Type: Ionized
Formula: C17H13N2O3S-
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1ccc(cc1)C
InChI:   InChI=1/C17H14N2O3S/c1-10-2-4-11(5-3-10)14-9-23-17(19-14)18-12-6-7-13(16(21)22)15(20)8-12/h2-9,20H,1H3,(H,18,19)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=36.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -5.21357  SlogP: 2.93122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966945  Sterimol/B1: 2.17649  Sterimol/B2: 3.45883  Sterimol/B3: 3.56217
  Sterimol/B4: 4.61712  Sterimol/L: 19.1516 
 
 Surface and Volume Properties
  Accessible surface: 553.877  Positive charged surface: 270.87  Negative charged surface: 283.007  Volume: 289.875
  Hydrophobic surface: 401.918  Hydrophilic surface: 151.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00830548
CHEMDIV-ZINC00070684