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CHEMBRIDGE-ZINC01212920

 MMsINC code: MMs00688792
Type: Neutral
Formula: C21H23FN2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCOCC2)c1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C21H23FN2O3S/c1-13-6-7-15-17(12-13)28-20(18(15)21(26)24-8-10-27-11-9-24)23-19(25)14-4-2-3-5-16(14)22/h2-5,13H,6-12H2,1H3,(H,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=100.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.49 g/mol  logS: -5.55051  SlogP: 3.73664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068741  Sterimol/B1: 3.79585  Sterimol/B2: 4.18286  Sterimol/B3: 4.3305
  Sterimol/B4: 8.37999  Sterimol/L: 17.4176 
 
 Surface and Volume Properties
  Accessible surface: 625.373  Positive charged surface: 410.69  Negative charged surface: 214.683  Volume: 366.375
  Hydrophobic surface: 539.203  Hydrophilic surface: 86.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.