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IFLAB-ZINC02716047

 MMsINC code: MMs02000706
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CC(CCC1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H26N2O2S/c1-16-7-6-12-25(15-16)23-20-8-4-5-9-21(20)24-14-22(23)28(26,27)19-11-10-17(2)18(3)13-19/h4-5,8-11,13-14,16H,6-7,12,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -5.76914  SlogP: 4.92074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223982  Sterimol/B1: 2.80197  Sterimol/B2: 5.20492  Sterimol/B3: 6.07159
  Sterimol/B4: 6.11469  Sterimol/L: 14.3897 
 
 Surface and Volume Properties
  Accessible surface: 598.136  Positive charged surface: 362.034  Negative charged surface: 233.308  Volume: 379.625
  Hydrophobic surface: 503.777  Hydrophilic surface: 94.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.