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ENAMINE-ZINC04516426

 MMsINC code: MMs01545257
Type: Neutral
Formula: C15H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C(C)C)C)n1CC
InChI:   InChI=1/C15H22N4OS2/c1-5-19-14(12-7-6-8-21-12)17-18-15(19)22-9-13(20)16-11(4)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,16,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.5 g/mol  logS: -5.36648  SlogP: 3.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282827  Sterimol/B1: 2.37563  Sterimol/B2: 3.47336  Sterimol/B3: 3.6528
  Sterimol/B4: 6.97671  Sterimol/L: 19.7149 
 
 Surface and Volume Properties
  Accessible surface: 604.738  Positive charged surface: 360.885  Negative charged surface: 243.853  Volume: 324.5
  Hydrophobic surface: 420.959  Hydrophilic surface: 183.779
 
 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.