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CHEMBLOCK-ZINC06667792

 MMsINC code: MMs00581932
Type: Neutral
Formula: C15H13ClO5S
SMILES:   Clc1ccc(cc1)C(=O)C(O)c1sc(C)c(C(OC)=O)c1O
InChI:   InChI=1/C15H13ClO5S/c1-7-10(15(20)21-2)12(18)14(22-7)13(19)11(17)8-3-5-9(16)6-4-8/h3-6,13,18-19H,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.783 g/mol  logS: -4.12928  SlogP: 3.21392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952858  Sterimol/B1: 2.58995  Sterimol/B2: 2.72323  Sterimol/B3: 5.13072
  Sterimol/B4: 6.74889  Sterimol/L: 15.5863 
 
 Surface and Volume Properties
  Accessible surface: 555.418  Positive charged surface: 272.79  Negative charged surface: 282.627  Volume: 288
  Hydrophobic surface: 416.932  Hydrophilic surface: 138.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.