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COMGENEX-ZINC04606704

 MMsINC code: MMs01151584
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S1CCN(C(=O)Nc2cc(OC)ccc2)C1c1occc1
InChI:   InChI=1/C15H16N2O3S/c1-19-12-5-2-4-11(10-12)16-15(18)17-7-9-21-14(17)13-6-3-8-20-13/h2-6,8,10,14H,7,9H2,1H3,(H,16,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.9135  SlogP: 3.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046789  Sterimol/B1: 3.23608  Sterimol/B2: 3.72656  Sterimol/B3: 5.13679
  Sterimol/B4: 5.44287  Sterimol/L: 15.3256 
 
 Surface and Volume Properties
  Accessible surface: 536.227  Positive charged surface: 339.469  Negative charged surface: 196.758  Volume: 279.375
  Hydrophobic surface: 448.51  Hydrophilic surface: 87.717
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.