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ENAMINE-ZINC03496640

 MMsINC code: MMs01474113
Type: Neutral
Formula: C20H19N3O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)c2ccccc2NCc2occc2)cc1
InChI:   InChI=1/C20H19N3O6S/c21-30(26,27)16-9-7-14(8-10-16)23-19(24)13-29-20(25)17-5-1-2-6-18(17)22-12-15-4-3-11-28-15/h1-11,22H,12-13H2,(H,23,24)(H2,21,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.453 g/mol  logS: -5.30558  SlogP: 2.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245343  Sterimol/B1: 2.48074  Sterimol/B2: 2.95764  Sterimol/B3: 3.94491
  Sterimol/B4: 9.95434  Sterimol/L: 20.4165 
 
 Surface and Volume Properties
  Accessible surface: 707.559  Positive charged surface: 384.12  Negative charged surface: 323.439  Volume: 371.875
  Hydrophobic surface: 478.699  Hydrophilic surface: 228.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01474114
ENAMINE-ZINC03496640