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ENAMINE-ZINC02380332

 MMsINC code: MMs01250518
Type: Neutral
Formula: C23H24N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C\C=C\c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O2S/c26-28(27,23-13-12-21-10-4-5-11-22(21)19-23)25-17-15-24(16-18-25)14-6-9-20-7-2-1-3-8-20/h1-13,19H,14-18H2/b9-6+

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Potential Energy
Epot(MMFF94)=89.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.49677  SlogP: 3.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987887  Sterimol/B1: 4.05517  Sterimol/B2: 4.09224  Sterimol/B3: 4.86289
  Sterimol/B4: 6.55166  Sterimol/L: 18.4413 
 
 Surface and Volume Properties
  Accessible surface: 666.994  Positive charged surface: 391.213  Negative charged surface: 267.583  Volume: 382.5
  Hydrophobic surface: 592.812  Hydrophilic surface: 74.182
 
 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


MMs01250519
ENAMINE-ZINC02380332