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PUBCHEM-ZINC06050038

 MMsINC code: MMs03514669
Type: Neutral
Formula: C17H20N2OS
SMILES:   s1c(cnc1NC(=O)C1CC1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H20N2OS/c1-11(2)13-5-3-12(4-6-13)9-15-10-18-17(21-15)19-16(20)14-7-8-14/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=55.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -4.82741  SlogP: 4.20577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623925  Sterimol/B1: 3.40277  Sterimol/B2: 4.02756  Sterimol/B3: 4.15766
  Sterimol/B4: 5.71899  Sterimol/L: 18.0863 
 
 Surface and Volume Properties
  Accessible surface: 583.356  Positive charged surface: 374.138  Negative charged surface: 209.219  Volume: 300.875
  Hydrophobic surface: 433.383  Hydrophilic surface: 149.973
 
 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.