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CHEMDIV-ZINC06794229

 MMsINC code: MMs01024708
Type: Neutral
Formula: C23H21FN2O2S
SMILES:   s1cccc1CCNCc1c2c(n(Cc3cc(F)ccc3)c1C(O)=O)cccc2
InChI:   InChI=1/C23H21FN2O2S/c24-17-6-3-5-16(13-17)15-26-21-9-2-1-8-19(21)20(22(26)23(27)28)14-25-11-10-18-7-4-12-29-18/h1-9,12-13,25H,10-11,14-15H2,(H,27,28)

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Potential Energy
Epot(MMFF94)=66.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.497 g/mol  logS: -5.13053  SlogP: 5.45347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047156  Sterimol/B1: 2.45216  Sterimol/B2: 3.29291  Sterimol/B3: 4.01481
  Sterimol/B4: 8.97619  Sterimol/L: 19.1192 
 
 Surface and Volume Properties
  Accessible surface: 671.147  Positive charged surface: 361.61  Negative charged surface: 304.821  Volume: 381.875
  Hydrophobic surface: 576.127  Hydrophilic surface: 95.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.