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ENAMINE-ZINC03337273

 MMsINC code: MMs01380678
Type: Neutral
Formula: C15H20N2OS
SMILES:   s1c2c(nc1CCCC(=O)NC(C)(C)C)cccc2
InChI:   InChI=1/C15H20N2OS/c1-15(2,3)17-13(18)9-6-10-14-16-11-7-4-5-8-12(11)19-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=42.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -3.17473  SlogP: 3.53367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610298  Sterimol/B1: 2.3254  Sterimol/B2: 3.16928  Sterimol/B3: 4.77403
  Sterimol/B4: 5.30571  Sterimol/L: 17.5384 
 
 Surface and Volume Properties
  Accessible surface: 546.569  Positive charged surface: 348.855  Negative charged surface: 197.714  Volume: 276.125
  Hydrophobic surface: 444.146  Hydrophilic surface: 102.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.