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ENAMINE-ZINC03441705

 MMsINC code: MMs01444526
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)c1c3c([nH]c1)c(ccc3)CC)=O)cccc2
)C
InChI:   InChI=1/C23H24N2O5S/c1-3-15-9-6-10-18-19(12-24-22(15)18)21(26)14-30-23(27)20-11-16-7-4-5-8-17(16)13-25(20)31(2,28)29/h4-10,12,20,24H,3,11,13-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -4.89936  SlogP: 3.10904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428609  Sterimol/B1: 3.89417  Sterimol/B2: 4.20863  Sterimol/B3: 4.34976
  Sterimol/B4: 6.22447  Sterimol/L: 21.0827 
 
 Surface and Volume Properties
  Accessible surface: 705.164  Positive charged surface: 399.266  Negative charged surface: 299.4  Volume: 400.125
  Hydrophobic surface: 542.842  Hydrophilic surface: 162.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.