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CHEMDIV-ZINC00138681

 MMsINC code: MMs00834463
Type: Ionized
Formula: C11H8N3O4S-
SMILES:   S(Cc1ccccc1C(=O)[O-])C1=NNC(=O)NC1=O
InChI:   InChI=1/C11H9N3O4S/c15-8-9(13-14-11(18)12-8)19-5-6-3-1-2-4-7(6)10(16)17/h1-4H,5H2,(H,16,17)(H2,12,14,15,18)/p-1

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Potential Energy
Epot(MMFF94)=50.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -3.72411  SlogP: -0.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738484  Sterimol/B1: 2.50053  Sterimol/B2: 3.66767  Sterimol/B3: 3.86743
  Sterimol/B4: 6.45169  Sterimol/L: 14.8977 
 
 Surface and Volume Properties
  Accessible surface: 458.242  Positive charged surface: 216.753  Negative charged surface: 241.489  Volume: 226.5
  Hydrophobic surface: 170.852  Hydrophilic surface: 287.39
 
 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:


MMs00834462
CHEMDIV-ZINC00138681