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NIH-ZINC00630821

 MMsINC code: MMs02522150
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NCC1OCCC1)c1cc(OC)ccc1
InChI:   InChI=1/C20H24N2O5S/c1-26-17-4-2-6-19(12-17)28(24,25)22-13-15-7-9-16(10-8-15)20(23)21-14-18-5-3-11-27-18/h2,4,6-10,12,18,22H,3,5,11,13-14H2,1H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -3.88229  SlogP: 2.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387756  Sterimol/B1: 2.23785  Sterimol/B2: 2.42504  Sterimol/B3: 5.6487
  Sterimol/B4: 6.87461  Sterimol/L: 21.8564 
 
 Surface and Volume Properties
  Accessible surface: 701.35  Positive charged surface: 454.137  Negative charged surface: 247.213  Volume: 372.75
  Hydrophobic surface: 554.069  Hydrophilic surface: 147.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.