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CHEMDIV-ZINC02929189

 MMsINC code: MMs00893319
Type: Neutral
Formula: C15H18N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C15H18N2O5S/c18-14-4-1-11-9-12(2-3-13(11)16-14)23(21,22)17-7-5-10(6-8-17)15(19)20/h2-3,9-10H,1,4-8H2,(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=17.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.384 g/mol  logS: -1.87102  SlogP: 1.05657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748451  Sterimol/B1: 2.49433  Sterimol/B2: 3.74096  Sterimol/B3: 3.98218
  Sterimol/B4: 5.86589  Sterimol/L: 16.9775 
 
 Surface and Volume Properties
  Accessible surface: 532.032  Positive charged surface: 330.675  Negative charged surface: 201.357  Volume: 287.875
  Hydrophobic surface: 316.014  Hydrophilic surface: 216.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00893320
CHEMDIV-ZINC02929189