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ENAMINE-ZINC05862972

 MMsINC code: MMs01643313
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(CC)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C15H19N3O2S/c1-4-11(3)16-13(19)9-21-15-18-17-14(20-15)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.47773  SlogP: 3.05182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229456  Sterimol/B1: 2.31272  Sterimol/B2: 2.43326  Sterimol/B3: 4.66543
  Sterimol/B4: 5.45598  Sterimol/L: 19.8096 
 
 Surface and Volume Properties
  Accessible surface: 585.76  Positive charged surface: 346.621  Negative charged surface: 239.139  Volume: 293.25
  Hydrophobic surface: 399.128  Hydrophilic surface: 186.632
 
 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.