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PUBCHEM-ZINC06228515

 MMsINC code: MMs03623559
Type: Ionized
Formula: C10H10N3O2S-
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)/p-1/b12-6+

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Potential Energy
Epot(MMFF94)=27.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -2.87639  SlogP: -0.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102886  Sterimol/B1: 2.5237  Sterimol/B2: 2.67571  Sterimol/B3: 3.66873
  Sterimol/B4: 5.67129  Sterimol/L: 13.1627 
 
 Surface and Volume Properties
  Accessible surface: 452.181  Positive charged surface: 240.113  Negative charged surface: 212.068  Volume: 214.375
  Hydrophobic surface: 242.771  Hydrophilic surface: 209.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03623558
PUBCHEM-ZINC06228515