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IFLAB-ZINC04315263

 MMsINC code: MMs02039331
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O2S/c1-16-6-9-19(10-7-16)28(26,27)22-14-24-21-11-8-17(2)13-20(21)23(22)25-12-4-5-18(3)15-25/h6-11,13-14,18H,4-5,12,15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.534 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: 0.232191  Sterimol/B1: 2.39774  Sterimol/B2: 5.44112  Sterimol/B3: 5.86421
  Sterimol/B4: 6.65574  Sterimol/L: 14.8293 
 
 Surface and Volume Properties
  Accessible surface: 600.032  Positive charged surface: 365.22  Negative charged surface: 232.017  Volume: 381.875
  Hydrophobic surface: 505.672  Hydrophilic surface: 94.36
 
 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.