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PUBCHEM-ZINC05097366

 MMsINC code: MMs03199867
Type: Neutral
Formula: C12H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)C)CC
InChI:   InChI=1/C12H19N3O2S/c1-4-9(3)11(17)15(5-2)8-10(16)14-12-13-6-7-18-12/h6-7,9H,4-5,8H2,1-3H3,(H,13,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.37825  SlogP: 1.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111578  Sterimol/B1: 2.05992  Sterimol/B2: 2.79118  Sterimol/B3: 3.95835
  Sterimol/B4: 9.00712  Sterimol/L: 13.4342 
 
 Surface and Volume Properties
  Accessible surface: 499.166  Positive charged surface: 333.498  Negative charged surface: 165.668  Volume: 259.5
  Hydrophobic surface: 354.945  Hydrophilic surface: 144.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.