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PUBCHEM-ZINC05161472

 MMsINC code: MMs03216926
Type: Neutral
Formula: C15H15ClN2O7S
SMILES:   Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(OCOC(=O)C)=O
InChI:   InChI=1/C15H15ClN2O7S/c1-9(19)24-8-25-15(20)11-5-14(26(17,21)22)12(16)6-13(11)18-7-10-3-2-4-23-10/h2-6,18H,7-8H2,1H3,(H2,17,21,22)

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Potential Energy
Epot(MMFF94)=34.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.811 g/mol  logS: -4.16447  SlogP: 2.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125625  Sterimol/B1: 2.12093  Sterimol/B2: 2.34482  Sterimol/B3: 5.44113
  Sterimol/B4: 11.7073  Sterimol/L: 15.0485 
 
 Surface and Volume Properties
  Accessible surface: 632.961  Positive charged surface: 319.627  Negative charged surface: 313.334  Volume: 322.625
  Hydrophobic surface: 405.548  Hydrophilic surface: 227.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03216927
PUBCHEM-ZINC05161472