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CHEMDIV-ZINC00948681

 MMsINC code: MMs00859886
Type: Neutral
Formula: C19H13ClO3S
SMILES:   Clc1cc2c(Oc3c(cccc3)C2S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H13ClO3S/c20-13-10-11-18-16(12-13)19(15-8-4-5-9-17(15)23-18)24(21,22)14-6-2-1-3-7-14/h1-12,19H/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.829 g/mol  logS: -6.34461  SlogP: 5.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797977  Sterimol/B1: 3.52837  Sterimol/B2: 3.76267  Sterimol/B3: 3.87861
  Sterimol/B4: 7.10881  Sterimol/L: 14.569 
 
 Surface and Volume Properties
  Accessible surface: 516.034  Positive charged surface: 234.428  Negative charged surface: 281.605  Volume: 306.375
  Hydrophobic surface: 467.415  Hydrophilic surface: 48.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.