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ENAMINE-ZINC03434702

 MMsINC code: MMs01439889
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C23CC4(CC(C2)CC(C4)C3)c2ccccc2)cc1
InChI:   InChI=1/C23H26N2O3S/c24-29(27,28)20-8-6-19(7-9-20)25-21(26)23-13-16-10-17(14-23)12-22(11-16,15-23)18-4-2-1-3-5-18/h1-9,16-17H,10-15H2,(H,25,26)(H2,24,27,28)/t16-,17+,22+,23-

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Potential Energy
Epot(MMFF94)=86.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.71361  SlogP: 3.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560181  Sterimol/B1: 2.79323  Sterimol/B2: 3.38329  Sterimol/B3: 4.01757
  Sterimol/B4: 8.32322  Sterimol/L: 19.288 
 
 Surface and Volume Properties
  Accessible surface: 640.436  Positive charged surface: 385.399  Negative charged surface: 255.036  Volume: 377.875
  Hydrophobic surface: 484.665  Hydrophilic surface: 155.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01439890
ENAMINE-ZINC03434702