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IFLAB-ZINC05043139

 MMsINC code: MMs02069754
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(=O)(=O)(c1cnc2c(cccc2)c1N1CC(CCC1)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H26N2O2S/c1-3-18-10-12-19(13-11-18)28(26,27)22-15-24-21-9-5-4-8-20(21)23(22)25-14-6-7-17(2)16-25/h4-5,8-13,15,17H,3,6-7,14,16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -5.81044  SlogP: 4.86627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187058  Sterimol/B1: 3.39719  Sterimol/B2: 5.19941  Sterimol/B3: 5.41232
  Sterimol/B4: 6.04876  Sterimol/L: 15.9816 
 
 Surface and Volume Properties
  Accessible surface: 599.228  Positive charged surface: 371.963  Negative charged surface: 223.94  Volume: 378.75
  Hydrophobic surface: 481.765  Hydrophilic surface: 117.463
 
 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.