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CHEMBRIDGE-ZINC01172396

 MMsINC code: MMs00679541
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1ccc(F)cc1)C(C)(C)C
InChI:   InChI=1/C24H29FN2O2S/c1-24(2,3)16-8-11-18-19(14-16)30-22(20(18)23(29)27-12-4-5-13-27)26-21(28)15-6-9-17(25)10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H,26,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=110.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -7.35707  SlogP: 5.52644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598118  Sterimol/B1: 2.46167  Sterimol/B2: 4.92959  Sterimol/B3: 5.66907
  Sterimol/B4: 7.89081  Sterimol/L: 18.872 
 
 Surface and Volume Properties
  Accessible surface: 687.284  Positive charged surface: 422.134  Negative charged surface: 265.151  Volume: 411.25
  Hydrophobic surface: 578.548  Hydrophilic surface: 108.736
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.