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ENAMINE-ZINC03405139

 MMsINC code: MMs01422234
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)CC(C)C)cccc2
InChI:   InChI=1/C15H17N3O2S/c1-9(2)7-11-14(19)18(15(20)17-11)8-13-16-10-5-3-4-6-12(10)21-13/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.87874  SlogP: 3.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762957  Sterimol/B1: 1.969  Sterimol/B2: 3.23959  Sterimol/B3: 4.45245
  Sterimol/B4: 6.25648  Sterimol/L: 16.5319 
 
 Surface and Volume Properties
  Accessible surface: 542.679  Positive charged surface: 322.071  Negative charged surface: 220.608  Volume: 279.125
  Hydrophobic surface: 379.851  Hydrophilic surface: 162.828
 
 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.