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ENAMINE-ZINC03602648

 MMsINC code: MMs01521549
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)NC(CCC)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H19N3O2S/c1-3-7-11(2)16-13(19)10-21-15-18-17-14(20-15)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,16,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.51903  SlogP: 3.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269108  Sterimol/B1: 2.30819  Sterimol/B2: 2.73738  Sterimol/B3: 3.93554
  Sterimol/B4: 6.77745  Sterimol/L: 19.7132 
 
 Surface and Volume Properties
  Accessible surface: 586.409  Positive charged surface: 348.439  Negative charged surface: 237.97  Volume: 295.125
  Hydrophobic surface: 399.344  Hydrophilic surface: 187.065
 
 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.