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ENAMINE-ZINC02644984

 MMsINC code: MMs01271481
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(OCC2OCCC2)cc1
InChI:   InChI=1/C20H24N2O5S/c21-28(24,25)19-9-3-15(4-10-19)11-12-22-20(23)16-5-7-17(8-6-16)27-14-18-2-1-13-26-18/h3-10,18H,1-2,11-14H2,(H,22,23)(H2,21,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.33239  SlogP: 1.86427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225087  Sterimol/B1: 2.50602  Sterimol/B2: 3.34393  Sterimol/B3: 4.81357
  Sterimol/B4: 5.71863  Sterimol/L: 23.4751 
 
 Surface and Volume Properties
  Accessible surface: 705.58  Positive charged surface: 438.215  Negative charged surface: 267.365  Volume: 368.625
  Hydrophobic surface: 512.251  Hydrophilic surface: 193.329
 
 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


MMs01271482
ENAMINE-ZINC02644984