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ENAMINE-ZINC04501215

 MMsINC code: MMs01543682
Type: Neutral
Formula: C17H22N4OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C17H22N4OS/c1-13-7-9-20(10-8-13)16(22)11-23-17-19-18-12-21(17)15-6-4-3-5-14(15)2/h3-6,12-13H,7-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=81.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -4.82081  SlogP: 2.92632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684836  Sterimol/B1: 2.2074  Sterimol/B2: 3.3311  Sterimol/B3: 5.86074
  Sterimol/B4: 6.12953  Sterimol/L: 17.3062 
 
 Surface and Volume Properties
  Accessible surface: 589.032  Positive charged surface: 386.217  Negative charged surface: 202.815  Volume: 323.125
  Hydrophobic surface: 474.712  Hydrophilic surface: 114.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.