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ENAMINE-ZINC03592163

 MMsINC code: MMs01519056
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c2cc(ccc2nc1NC(=O)CC1CCCC1)C
InChI:   InChI=1/C15H18N2OS/c1-10-6-7-12-13(8-10)19-15(16-12)17-14(18)9-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=40.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -5.51571  SlogP: 4.12352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226423  Sterimol/B1: 3.05926  Sterimol/B2: 3.20484  Sterimol/B3: 3.5073
  Sterimol/B4: 4.91608  Sterimol/L: 17.1258 
 
 Surface and Volume Properties
  Accessible surface: 527.07  Positive charged surface: 346.018  Negative charged surface: 181.052  Volume: 267.5
  Hydrophobic surface: 459.608  Hydrophilic surface: 67.462
 
 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.