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CHEMBRIDGE-ZINC01172355

 MMsINC code: MMs00679535
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1F)C(C)(C)C
InChI:   InChI=1/C24H29FN2O2S/c1-24(2,3)15-10-11-17-19(14-15)30-22(20(17)23(29)27-12-6-7-13-27)26-21(28)16-8-4-5-9-18(16)25/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,26,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.633 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: 0.0603121  Sterimol/B1: 2.46904  Sterimol/B2: 5.0389  Sterimol/B3: 5.66818
  Sterimol/B4: 7.88958  Sterimol/L: 18.592 
 
 Surface and Volume Properties
  Accessible surface: 683.708  Positive charged surface: 428.672  Negative charged surface: 255.036  Volume: 411
  Hydrophobic surface: 577.482  Hydrophilic surface: 106.226
 
 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.