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PUBCHEM-ZINC01415675

 MMsINC code: MMs02803486
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S1\C(=C/c2n(ccc2)C)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C13H15N3O2S/c1-15-4-2-3-10(15)9-11-12(17)14-13(19-11)16-5-7-18-8-6-16/h2-4,9H,5-8H2,1H3/b11-9-

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Potential Energy
Epot(MMFF94)=74.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -1.86107  SlogP: 1.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253477  Sterimol/B1: 3.0876  Sterimol/B2: 3.16533  Sterimol/B3: 4.22864
  Sterimol/B4: 5.71351  Sterimol/L: 15.181 
 
 Surface and Volume Properties
  Accessible surface: 495.085  Positive charged surface: 341.899  Negative charged surface: 153.186  Volume: 254.125
  Hydrophobic surface: 356.203  Hydrophilic surface: 138.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.