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ENAMINE-ZINC05118688

 MMsINC code: MMs01588712
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1nncn1C
InChI:   InChI=1/C14H18N4OS/c1-4-11-5-7-12(8-6-11)16-13(19)10(2)20-14-17-15-9-18(14)3/h5-10H,4H2,1-3H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -4.81331  SlogP: 2.85597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264577  Sterimol/B1: 2.06036  Sterimol/B2: 3.29274  Sterimol/B3: 4.19623
  Sterimol/B4: 5.10381  Sterimol/L: 18.2506 
 
 Surface and Volume Properties
  Accessible surface: 546.174  Positive charged surface: 359.52  Negative charged surface: 186.655  Volume: 281.25
  Hydrophobic surface: 401.786  Hydrophilic surface: 144.388
 
 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.