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PUBCHEM-ZINC06228515

 MMsINC code: MMs03623558
Type: Neutral
Formula: C10H11N3O2S
SMILES:   S=C(NC)N\N=C\c1ccccc1C(O)=O
InChI:   InChI=1/C10H11N3O2S/c1-11-10(16)13-12-6-7-4-2-3-5-8(7)9(14)15/h2-6H,1H3,(H,14,15)(H2,11,13,16)/b12-6+

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Potential Energy
Epot(MMFF94)=47.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.61594  SlogP: 0.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810796  Sterimol/B1: 2.38816  Sterimol/B2: 2.76174  Sterimol/B3: 4.20656
  Sterimol/B4: 5.22101  Sterimol/L: 13.2576 
 
 Surface and Volume Properties
  Accessible surface: 454.183  Positive charged surface: 273.401  Negative charged surface: 180.783  Volume: 213.25
  Hydrophobic surface: 236.395  Hydrophilic surface: 217.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03623559
PUBCHEM-ZINC06228515