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PUBCHEM-ZINC02069619

 MMsINC code: MMs02869037
Type: Neutral
Formula: C16H11ClO4S
SMILES:   Clc1ccc(S(Oc2cc3cc(O)ccc3cc2)(=O)=O)cc1
InChI:   InChI=1/C16H11ClO4S/c17-13-3-7-16(8-4-13)22(19,20)21-15-6-2-11-1-5-14(18)9-12(11)10-15/h1-10,18H

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Potential Energy
Epot(MMFF94)=78.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.779 g/mol  logS: -5.73243  SlogP: 3.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824197  Sterimol/B1: 2.97127  Sterimol/B2: 3.40041  Sterimol/B3: 4.83595
  Sterimol/B4: 6.13323  Sterimol/L: 13.0394 
 
 Surface and Volume Properties
  Accessible surface: 509.816  Positive charged surface: 210.946  Negative charged surface: 290.842  Volume: 278.125
  Hydrophobic surface: 386.508  Hydrophilic surface: 123.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.