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ENAMINE-ZINC05423068

 MMsINC code: MMs01611242
Type: Neutral
Formula: C17H20N2OS
SMILES:   s1c(cnc1NC(=O)C1CCCC1)Cc1cc(ccc1)C
InChI:   InChI=1/C17H20N2OS/c1-12-5-4-6-13(9-12)10-15-11-18-17(21-15)19-16(20)14-7-2-3-8-14/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=49.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -4.82741  SlogP: 4.17099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868814  Sterimol/B1: 2.32914  Sterimol/B2: 3.24386  Sterimol/B3: 5.28807
  Sterimol/B4: 6.77139  Sterimol/L: 16.8831 
 
 Surface and Volume Properties
  Accessible surface: 574.313  Positive charged surface: 382.884  Negative charged surface: 191.429  Volume: 300.5
  Hydrophobic surface: 515.631  Hydrophilic surface: 58.682
 
 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.