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ENAMINE-ZINC04005364

 MMsINC code: MMs01530494
Type: Neutral
Formula: C14H23N3OS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1nccn1C
InChI:   InChI=1/C14H23N3OS/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18)/t10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=34.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -3.86695  SlogP: 2.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482463  Sterimol/B1: 2.92338  Sterimol/B2: 3.12903  Sterimol/B3: 3.62191
  Sterimol/B4: 5.6584  Sterimol/L: 17.0862 
 
 Surface and Volume Properties
  Accessible surface: 545.164  Positive charged surface: 410.365  Negative charged surface: 134.8  Volume: 285.25
  Hydrophobic surface: 403.898  Hydrophilic surface: 141.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.