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IFLAB-ZINC02715978

 MMsINC code: MMs02000667
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CCC2(OCCO2)CC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H26N2O4S/c1-17-7-8-19(15-18(17)2)31(27,28)22-16-25-21-6-4-3-5-20(21)23(22)26-11-9-24(10-12-26)29-13-14-30-24/h3-8,15-16H,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=182.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.85568  SlogP: 4.02774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178843  Sterimol/B1: 2.46759  Sterimol/B2: 4.20316  Sterimol/B3: 6.28581
  Sterimol/B4: 9.42668  Sterimol/L: 14.1296 
 
 Surface and Volume Properties
  Accessible surface: 635.845  Positive charged surface: 412.421  Negative charged surface: 220.285  Volume: 401.75
  Hydrophobic surface: 542.717  Hydrophilic surface: 93.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.