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CHEMDIV-ZINC00948680

 MMsINC code: MMs00859885
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-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3014 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: 0.0847147  Sterimol/B1: 3.66385  Sterimol/B2: 3.77036  Sterimol/B3: 3.91927
  Sterimol/B4: 6.93648  Sterimol/L: 14.5625 
 
 Surface and Volume Properties
  Accessible surface: 513.401  Positive charged surface: 232.071  Negative charged surface: 281.331  Volume: 306
  Hydrophobic surface: 465.143  Hydrophilic surface: 48.258
 
 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.