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ENAMINE-ZINC03580138

 MMsINC code: MMs01517145
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(CC)C)NCc1ccccc1
InChI:   InChI=1/C15H20N4OS2/c1-3-11(2)17-13(20)10-21-15-19-18-14(22-15)16-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,18)(H,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.53935  SlogP: 3.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208871  Sterimol/B1: 2.20384  Sterimol/B2: 3.01909  Sterimol/B3: 4.28013
  Sterimol/B4: 6.05054  Sterimol/L: 21.1834 
 
 Surface and Volume Properties
  Accessible surface: 629.933  Positive charged surface: 363.723  Negative charged surface: 266.211  Volume: 320.25
  Hydrophobic surface: 440.181  Hydrophilic surface: 189.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.