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NCID-ZINC01692353

 MMsINC code: MMs02324100
Type: Neutral
Formula: C15H14Cl2O5S
SMILES:   Clc1cc(cc(S(O)(=O)=O)c1O)C(C)(C)c1cc(Cl)c(O)cc1
InChI:   InChI=1/C15H14Cl2O5S/c1-15(2,8-3-4-12(18)10(16)5-8)9-6-11(17)14(19)13(7-9)23(20,21)22/h3-7,18-19H,1-2H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.244 g/mol  logS: -5.32645  SlogP: 3.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196671  Sterimol/B1: 2.19799  Sterimol/B2: 3.45485  Sterimol/B3: 6.06858
  Sterimol/B4: 6.7258  Sterimol/L: 14.7158 
 
 Surface and Volume Properties
  Accessible surface: 549.051  Positive charged surface: 230.936  Negative charged surface: 318.115  Volume: 297
  Hydrophobic surface: 325.226  Hydrophilic surface: 223.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02324101
NCID-ZINC01692353