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ENAMINE-ZINC03314968

 MMsINC code: MMs01366327
Type: Neutral
Formula: C24H30N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H30N2O5S/c1-4-26(5-2)32(29,30)22-15-19(14-13-17(22)3)24(28)31-16-23(27)25-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21H,4-5,8,10,12,16H2,1-3H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.579 g/mol  logS: -5.33639  SlogP: 3.47159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677612  Sterimol/B1: 2.10873  Sterimol/B2: 2.33187  Sterimol/B3: 6.39138
  Sterimol/B4: 8.20584  Sterimol/L: 19.5291 
 
 Surface and Volume Properties
  Accessible surface: 751.174  Positive charged surface: 475.375  Negative charged surface: 275.799  Volume: 433.125
  Hydrophobic surface: 596.266  Hydrophilic surface: 154.908
 
 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.