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ANALYTICONDISCOVERY-ZINC05415399

 MMsINC code: MMs00037263
Type: Neutral
Formula: C21H25FN2O2S
SMILES:   s1cccc1CNC(=O)CC1CCN(CC1CC)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H25FN2O2S/c1-2-15-14-24(21(26)16-5-7-18(22)8-6-16)10-9-17(15)12-20(25)23-13-19-4-3-11-27-19/h3-8,11,15,17H,2,9-10,12-14H2,1H3,(H,23,25)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.507 g/mol  logS: -4.69476  SlogP: 4.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830162  Sterimol/B1: 2.34009  Sterimol/B2: 2.91266  Sterimol/B3: 5.11416
  Sterimol/B4: 9.17574  Sterimol/L: 18.1636 
 
 Surface and Volume Properties
  Accessible surface: 657.04  Positive charged surface: 385.517  Negative charged surface: 271.523  Volume: 368.125
  Hydrophobic surface: 565.278  Hydrophilic surface: 91.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.