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PUBCHEM-ZINC02046816

 MMsINC code: MMs02865137
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1c(cc(NC(=O)Cc2ccccc2C)cc1C)C
InChI:   InChI=1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.04502  SlogP: 2.15593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803278  Sterimol/B1: 2.39076  Sterimol/B2: 2.95162  Sterimol/B3: 5.58194
  Sterimol/B4: 7.10088  Sterimol/L: 17.7636 
 
 Surface and Volume Properties
  Accessible surface: 633.588  Positive charged surface: 361.597  Negative charged surface: 271.99  Volume: 351.875
  Hydrophobic surface: 427.678  Hydrophilic surface: 205.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02865138
PUBCHEM-ZINC02046816