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OTAVA-ZINC05453816

 MMsINC code: MMs02597196
Type: Ionized
Formula: C9H8N3O2S-
SMILES:   S\C(=N/N=C\c1ccccc1C(=O)[O-])\N
InChI:   InChI=1/C9H9N3O2S/c10-9(15)12-11-5-6-3-1-2-4-7(6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15)/p-1/b11-5-

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Potential Energy
Epot(MMFF94)=37.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -3.24528  SlogP: -0.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104868  Sterimol/B1: 2.52912  Sterimol/B2: 2.54399  Sterimol/B3: 4.08276
  Sterimol/B4: 6.86754  Sterimol/L: 11.8057 
 
 Surface and Volume Properties
  Accessible surface: 419.746  Positive charged surface: 213.771  Negative charged surface: 205.975  Volume: 194.125
  Hydrophobic surface: 182.521  Hydrophilic surface: 237.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02597195
OTAVA-ZINC05453816