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PUBCHEM-ZINC06691631

 MMsINC code: MMs03839169
Type: Ionized
Formula: C13H12N3O4S-
SMILES:   S1C(CC(=O)[O-])C(=O)N=C1N\N=C(/C)\c1ccccc1O
InChI:   InChI=1/C13H13N3O4S/c1-7(8-4-2-3-5-9(8)17)15-16-13-14-12(20)10(21-13)6-11(18)19/h2-5,10,17H,6H2,1H3,(H,18,19)(H,14,16,20)/p-1/b15-7-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -3.53143  SlogP: -0.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643155  Sterimol/B1: 2.13985  Sterimol/B2: 3.08024  Sterimol/B3: 3.63437
  Sterimol/B4: 7.51324  Sterimol/L: 14.0789 
 
 Surface and Volume Properties
  Accessible surface: 517.044  Positive charged surface: 242.876  Negative charged surface: 274.168  Volume: 260.25
  Hydrophobic surface: 274.704  Hydrophilic surface: 242.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03839168
PUBCHEM-ZINC06691631