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PUBCHEM-ZINC06494167

 MMsINC code: MMs03767054
Type: Neutral
Formula: C8H10ClNO3S
SMILES:   Clc1cc(NC(S(O)(=O)=O)C)ccc1
InChI:   InChI=1/C8H10ClNO3S/c1-6(14(11,12)13)10-8-4-2-3-7(9)5-8/h2-6,10H,1H3,(H,11,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.691 g/mol  logS: -2.14412  SlogP: 1.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124269  Sterimol/B1: 2.30016  Sterimol/B2: 2.69995  Sterimol/B3: 4.78513
  Sterimol/B4: 6.00899  Sterimol/L: 11.4667 
 
 Surface and Volume Properties
  Accessible surface: 410.402  Positive charged surface: 179.933  Negative charged surface: 230.469  Volume: 190.125
  Hydrophobic surface: 265.625  Hydrophilic surface: 144.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03767055
PUBCHEM-ZINC06494167