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ENAMINE-ZINC03301647

 MMsINC code: MMs01358906
Type: Neutral
Formula: C23H34N2O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)NC(C)C2C3CC(C2)CC3)c(OC)cc1
InChI:   InChI=1/C23H34N2O4S/c1-16(20-14-17-7-8-18(20)13-17)24-23(26)21-15-19(9-10-22(21)29-2)30(27,28)25-11-5-3-4-6-12-25/h9-10,15-18,20H,3-8,11-14H2,1-2H3,(H,24,26)/t16-,17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.601 g/mol  logS: -5.36563  SlogP: 3.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916177  Sterimol/B1: 1.969  Sterimol/B2: 5.92479  Sterimol/B3: 6.76966
  Sterimol/B4: 7.69828  Sterimol/L: 17.2972 
 
 Surface and Volume Properties
  Accessible surface: 711.369  Positive charged surface: 517.244  Negative charged surface: 194.126  Volume: 420.25
  Hydrophobic surface: 614.413  Hydrophilic surface: 96.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.