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IFLAB-ZINC04139295

 MMsINC code: MMs02021555
Type: Neutral
Formula: C20H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H26N2O2S/c1-14-6-7-17(13-15(14)2)20(23)21-16(3)19(18-5-4-12-25-18)22-8-10-24-11-9-22/h4-7,12-13,16,19H,8-11H2,1-3H3,(H,21,23)/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=106.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.57  SlogP: 3.65224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203229  Sterimol/B1: 2.54142  Sterimol/B2: 5.33728  Sterimol/B3: 6.29627
  Sterimol/B4: 6.47917  Sterimol/L: 14.0364 
 
 Surface and Volume Properties
  Accessible surface: 606.625  Positive charged surface: 397.113  Negative charged surface: 209.511  Volume: 355.125
  Hydrophobic surface: 551.553  Hydrophilic surface: 55.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021556
IFLAB-ZINC04139295