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IBS-ZINC05201138

 MMsINC code: MMs01928979
Type: Neutral
Formula: C17H13ClN2O4S
SMILES:   Clc1ccc(cc1)C1=NOC(C1)CN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H13ClN2O4S/c18-12-7-5-11(6-8-12)15-9-13(24-19-15)10-20-17(21)14-3-1-2-4-16(14)25(20,22)23/h1-8,13H,9-10H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.82 g/mol  logS: -4.91832  SlogP: 2.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438816  Sterimol/B1: 2.10971  Sterimol/B2: 3.67896  Sterimol/B3: 4.11728
  Sterimol/B4: 5.6838  Sterimol/L: 19.5341 
 
 Surface and Volume Properties
  Accessible surface: 585.877  Positive charged surface: 260.68  Negative charged surface: 325.197  Volume: 312.75
  Hydrophobic surface: 451.639  Hydrophilic surface: 134.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.