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ENAMINE-ZINC03390634

 MMsINC code: MMs01413256
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H26N2O5S/c26-22(24-21-12-6-8-17-7-1-2-11-20(17)21)16-30-23(27)18-9-5-10-19(15-18)31(28,29)25-13-3-4-14-25/h1-2,5,7,9-11,15,21H,3-4,6,8,12-14,16H2,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -5.07388  SlogP: 2.91717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344719  Sterimol/B1: 2.42067  Sterimol/B2: 3.675  Sterimol/B3: 4.53619
  Sterimol/B4: 7.26065  Sterimol/L: 20.4712 
 
 Surface and Volume Properties
  Accessible surface: 732.187  Positive charged surface: 461.446  Negative charged surface: 270.741  Volume: 408.125
  Hydrophobic surface: 596.399  Hydrophilic surface: 135.788
 
 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.