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PUBCHEM-ZINC06358648

 MMsINC code: MMs03685066
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S1C(C(C)C)C(=O)N=C1N\N=C/c1ccc(O)cc1
InChI:   InChI=1/C13H15N3O2S/c1-8(2)11-12(18)15-13(19-11)16-14-7-9-3-5-10(17)6-4-9/h3-8,11,17H,1-2H3,(H,15,16,18)/b14-7-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=95.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.81781  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290322  Sterimol/B1: 2.51928  Sterimol/B2: 2.92411  Sterimol/B3: 3.46923
  Sterimol/B4: 6.44572  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 505.691  Positive charged surface: 299.283  Negative charged surface: 206.408  Volume: 255.25
  Hydrophobic surface: 275.287  Hydrophilic surface: 230.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.