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ASINEX-ZINC04498461

 MMsINC code: MMs00343542
Type: Neutral
Formula: C14H11N3O3S
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)

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Potential Energy
Epot(MMFF94)=50.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.326 g/mol  logS: -5.59693  SlogP: 3.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746392  Sterimol/B1: 2.38842  Sterimol/B2: 4.00087  Sterimol/B3: 5.0515
  Sterimol/B4: 5.94567  Sterimol/L: 17.5187 
 
 Surface and Volume Properties
  Accessible surface: 541.257  Positive charged surface: 285.66  Negative charged surface: 255.597  Volume: 263.75
  Hydrophobic surface: 308.752  Hydrophilic surface: 232.505
 
 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


MMs00343543
ASINEX-ZINC04498461