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PUBCHEM-ZINC02033661

 MMsINC code: MMs02860110
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C19H22N2O5S/c1-27(25,26)21(13-16-10-6-3-7-11-16)14-18(22)20-17(19(23)24)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.24026  SlogP: 1.52667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147823  Sterimol/B1: 2.36732  Sterimol/B2: 2.54425  Sterimol/B3: 6.78918
  Sterimol/B4: 8.35473  Sterimol/L: 16.0165 
 
 Surface and Volume Properties
  Accessible surface: 637.598  Positive charged surface: 353.37  Negative charged surface: 284.227  Volume: 358
  Hydrophobic surface: 473.825  Hydrophilic surface: 163.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02860111
PUBCHEM-ZINC02033661