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ASINEX-ZINC04498461

 MMsINC code: MMs00343543
Type: Ionized
Formula: C14H10N3O3S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C14H11N3O3S/c18-13(19)10-4-1-3-9(7-10)8-21-14-15-12(16-17-14)11-5-2-6-20-11/h1-7H,8H2,(H,18,19)(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -5.85738  SlogP: 1.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695603  Sterimol/B1: 2.45984  Sterimol/B2: 4.48543  Sterimol/B3: 4.7148
  Sterimol/B4: 6.39114  Sterimol/L: 17.7672 
 
 Surface and Volume Properties
  Accessible surface: 528.019  Positive charged surface: 247.553  Negative charged surface: 280.466  Volume: 262.25
  Hydrophobic surface: 306.376  Hydrophilic surface: 221.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00343542
ASINEX-ZINC04498461