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OTAVA-ZINC01987124

 MMsINC code: MMs02578179
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1cc(c2c1N=CN(C(C(=O)C)C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H18N2O2S/c1-10-5-6-14(7-11(10)2)15-8-23-17-16(15)18(22)20(9-19-17)12(3)13(4)21/h5-9,12H,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.98689  SlogP: 4.12504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974973  Sterimol/B1: 2.31596  Sterimol/B2: 3.1998  Sterimol/B3: 4.51725
  Sterimol/B4: 8.72371  Sterimol/L: 14.7598 
 
 Surface and Volume Properties
  Accessible surface: 559.974  Positive charged surface: 306.725  Negative charged surface: 253.25  Volume: 310.125
  Hydrophobic surface: 465.491  Hydrophilic surface: 94.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.