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ENAMINE-ZINC05423058

 MMsINC code: MMs01611241
Type: Neutral
Formula: C16H18N2OS
SMILES:   s1c(cnc1NC(=O)C1CCC1)Cc1cc(ccc1)C
InChI:   InChI=1/C16H18N2OS/c1-11-4-2-5-12(8-11)9-14-10-17-16(20-14)18-15(19)13-6-3-7-13/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=51.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.31219  SlogP: 3.78089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895598  Sterimol/B1: 2.24375  Sterimol/B2: 3.37603  Sterimol/B3: 4.98884
  Sterimol/B4: 6.75533  Sterimol/L: 16.0025 
 
 Surface and Volume Properties
  Accessible surface: 550.549  Positive charged surface: 228.839  Negative charged surface: 153.374  Volume: 280.75
  Hydrophobic surface: 492.097  Hydrophilic surface: 58.452
 
 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.