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PUBCHEM-ZINC02521978

 MMsINC code: MMs02893154
Type: Neutral
Formula: C12H15N3O2S
SMILES:   S=C(NCC)N\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H15N3O2S/c1-3-13-12(18)15-14-8-9-4-6-10(7-5-9)11(16)17-2/h4-8H,3H2,1-2H3,(H2,13,15,18)/b14-8+

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Potential Energy
Epot(MMFF94)=51.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -3.35548  SlogP: 1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850504  Sterimol/B1: 2.12942  Sterimol/B2: 2.37496  Sterimol/B3: 2.37539
  Sterimol/B4: 7.46408  Sterimol/L: 16.058 
 
 Surface and Volume Properties
  Accessible surface: 528.109  Positive charged surface: 338.842  Negative charged surface: 189.267  Volume: 252.25
  Hydrophobic surface: 339.136  Hydrophilic surface: 188.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.