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ENAMINE-ZINC06589790

 MMsINC code: MMs01680888
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(=O)c1[nH]ccc1)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C13H15N3O2S/c1-2-4-9-7-12(18)16-13(15-9)19-8-11(17)10-5-3-6-14-10/h3,5-7,14H,2,4,8H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=4.55488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.43298  SlogP: 2.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286903  Sterimol/B1: 2.03841  Sterimol/B2: 2.42331  Sterimol/B3: 3.11897
  Sterimol/B4: 8.58191  Sterimol/L: 14.3229 
 
 Surface and Volume Properties
  Accessible surface: 517.916  Positive charged surface: 292.15  Negative charged surface: 225.766  Volume: 256.25
  Hydrophobic surface: 285.573  Hydrophilic surface: 232.343
 
 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.