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ENAMINE-ZINC03522738

 MMsINC code: MMs01489870
Type: Neutral
Formula: C17H17ClN2O6S
SMILES:   Clc1cc(C(OC(C(=O)Nc2ccc(S(=O)(=O)N)cc2)C)=O)c(OC)cc1
InChI:   InChI=1/C17H17ClN2O6S/c1-10(26-17(22)14-9-11(18)3-8-15(14)25-2)16(21)20-12-4-6-13(7-5-12)27(19,23)24/h3-10H,1-2H3,(H,20,21)(H2,19,23,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.85 g/mol  logS: -5.10153  SlogP: 2.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426486  Sterimol/B1: 2.24234  Sterimol/B2: 2.40644  Sterimol/B3: 5.21108
  Sterimol/B4: 8.3505  Sterimol/L: 19.0645 
 
 Surface and Volume Properties
  Accessible surface: 659.179  Positive charged surface: 352.703  Negative charged surface: 306.476  Volume: 344
  Hydrophobic surface: 439.966  Hydrophilic surface: 219.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01489871
ENAMINE-ZINC03522738