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ENAMINE-ZINC04804838

 MMsINC code: MMs01551999
Type: Neutral
Formula: C14H22N4O2S
SMILES:   S(C(C(=O)NC(=O)NC1CCCCC1)C)c1nccn1C
InChI:   InChI=1/C14H22N4O2S/c1-10(21-14-15-8-9-18(14)2)12(19)17-13(20)16-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,16,17,19,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -3.7057  SlogP: 2.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447633  Sterimol/B1: 2.37002  Sterimol/B2: 3.08086  Sterimol/B3: 5.07863
  Sterimol/B4: 5.28638  Sterimol/L: 18.7762 
 
 Surface and Volume Properties
  Accessible surface: 579.721  Positive charged surface: 434.968  Negative charged surface: 144.753  Volume: 296.625
  Hydrophobic surface: 412.053  Hydrophilic surface: 167.668
 
 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.