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PUBCHEM-ZINC06300226

 MMsINC code: MMs03664657
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c(cnc1NC(=O)C(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C15H18N2OS/c1-10(2)14(18)17-15-16-9-13(19-15)8-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=42.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.89901  SlogP: 3.63679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077349  Sterimol/B1: 2.15407  Sterimol/B2: 3.49482  Sterimol/B3: 4.00118
  Sterimol/B4: 6.34263  Sterimol/L: 16.7595 
 
 Surface and Volume Properties
  Accessible surface: 538.44  Positive charged surface: 340.507  Negative charged surface: 197.932  Volume: 272.625
  Hydrophobic surface: 441.189  Hydrophilic surface: 97.251
 
 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.