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OTAVA-ZINC04159789

 MMsINC code: MMs02583038
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S\1\C(=C\c2ccc(OC)cc2)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C15H18N2O2S/c1-4-16-15-17(5-2)14(18)13(20-15)10-11-6-8-12(19-3)9-7-11/h6-10H,4-5H2,1-3H3/b13-10-,16-15-

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Potential Energy
Epot(MMFF94)=63.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.78424  SlogP: 3.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439436  Sterimol/B1: 2.47171  Sterimol/B2: 3.10589  Sterimol/B3: 3.57721
  Sterimol/B4: 8.41234  Sterimol/L: 15.3764 
 
 Surface and Volume Properties
  Accessible surface: 543.008  Positive charged surface: 369.894  Negative charged surface: 173.114  Volume: 281.625
  Hydrophobic surface: 426.822  Hydrophilic surface: 116.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.