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ASINEX-ZINC00308003

 MMsINC code: MMs00115364
Type: Ionized
Formula: C14H9N2O3S-
SMILES:   s1c2N=CN(CC(=O)[O-])C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C14H10N2O3S/c17-12(18)7-16-8-15-13-10(14(16)19)6-11(20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -4.59822  SlogP: 1.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293553  Sterimol/B1: 2.95366  Sterimol/B2: 3.46099  Sterimol/B3: 3.46671
  Sterimol/B4: 4.28913  Sterimol/L: 15.8766 
 
 Surface and Volume Properties
  Accessible surface: 487.183  Positive charged surface: 228.56  Negative charged surface: 258.623  Volume: 246.75
  Hydrophobic surface: 326.439  Hydrophilic surface: 160.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00115363
ASINEX-ZINC00308003