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CHEMBRIDGE-ZINC01211773

 MMsINC code: MMs00688591
Type: Neutral
Formula: C21H25FN2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CC)CC)c1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C21H25FN2O2S/c1-4-24(5-2)21(26)18-15-11-10-13(3)12-17(15)27-20(18)23-19(25)14-8-6-7-9-16(14)22/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.507 g/mol  logS: -5.91345  SlogP: 4.74624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709986  Sterimol/B1: 2.53535  Sterimol/B2: 5.49108  Sterimol/B3: 5.8391
  Sterimol/B4: 6.80416  Sterimol/L: 17.3967 
 
 Surface and Volume Properties
  Accessible surface: 626.332  Positive charged surface: 394.491  Negative charged surface: 231.841  Volume: 369
  Hydrophobic surface: 524.986  Hydrophilic surface: 101.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.