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ENAMINE-ZINC02654717

 MMsINC code: MMs01277985
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H24N2O6S/c27-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-32-24(28)18-10-12-20(13-11-18)33(29,30)25-15-19-7-4-14-31-19/h1-2,4-5,7-8,10-14,22,25H,3,6,9,15-16H2,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.96539  SlogP: 3.47057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034206  Sterimol/B1: 2.53242  Sterimol/B2: 3.20408  Sterimol/B3: 4.85136
  Sterimol/B4: 8.55893  Sterimol/L: 21.1697 
 
 Surface and Volume Properties
  Accessible surface: 768.384  Positive charged surface: 421.569  Negative charged surface: 346.814  Volume: 420.25
  Hydrophobic surface: 593.767  Hydrophilic surface: 174.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.