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ENAMINE-ZINC02627245

 MMsINC code: MMs01259658
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C18H18N2OS/c1-3-12(2)14-6-4-5-7-15(14)20-18(21)13-8-9-16-17(10-13)22-11-19-16/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.74611  SlogP: 5.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491045  Sterimol/B1: 1.99863  Sterimol/B2: 2.62799  Sterimol/B3: 4.56295
  Sterimol/B4: 9.00288  Sterimol/L: 15.6473 
 
 Surface and Volume Properties
  Accessible surface: 553.611  Positive charged surface: 314.457  Negative charged surface: 239.155  Volume: 301.25
  Hydrophobic surface: 428.424  Hydrophilic surface: 125.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.