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PUBCHEM-ZINC06293459

 MMsINC code: MMs03661000
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S=C(NCC=C)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/b14-8+

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Potential Energy
Epot(MMFF94)=42.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.11217  SlogP: 1.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121108  Sterimol/B1: 2.26392  Sterimol/B2: 2.5591  Sterimol/B3: 3.13498
  Sterimol/B4: 7.53135  Sterimol/L: 15.106 
 
 Surface and Volume Properties
  Accessible surface: 514.906  Positive charged surface: 277.591  Negative charged surface: 237.315  Volume: 245.5
  Hydrophobic surface: 231.435  Hydrophilic surface: 283.471
 
 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


MMs03661001
PUBCHEM-ZINC06293459