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CHEMDIV-ZINC06809629

 MMsINC code: MMs01037282
Type: Neutral
Formula: C17H13ClN2O6S
SMILES:   Clc1ccc(NC(=O)CN2S(=O)(=O)c3c(cccc3)C2=O)cc1C(OC)=O
InChI:   InChI=1/C17H13ClN2O6S/c1-26-17(23)12-8-10(6-7-13(12)18)19-15(21)9-20-16(22)11-4-2-3-5-14(11)27(20,24)25/h2-8H,9H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.818 g/mol  logS: -4.93892  SlogP: 1.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812423  Sterimol/B1: 1.98381  Sterimol/B2: 4.26622  Sterimol/B3: 4.29007
  Sterimol/B4: 8.98881  Sterimol/L: 16.6946 
 
 Surface and Volume Properties
  Accessible surface: 618.429  Positive charged surface: 323.513  Negative charged surface: 294.915  Volume: 326.125
  Hydrophobic surface: 447.814  Hydrophilic surface: 170.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.