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PUBCHEM-ZINC02165087

 MMsINC code: MMs02878620
Type: Neutral
Formula: C12H9Cl2NO4S
SMILES:   Clc1cc(N)ccc1Oc1ccc(Cl)cc1S(O)(=O)=O
InChI:   InChI=1/C12H9Cl2NO4S/c13-7-1-3-11(12(5-7)20(16,17)18)19-10-4-2-8(15)6-9(10)14/h1-6H,15H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=48.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.179 g/mol  logS: -4.40712  SlogP: 3.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106357  Sterimol/B1: 2.53962  Sterimol/B2: 4.04015  Sterimol/B3: 5.78923
  Sterimol/B4: 5.9473  Sterimol/L: 13.301 
 
 Surface and Volume Properties
  Accessible surface: 499.921  Positive charged surface: 202.579  Negative charged surface: 297.342  Volume: 255.125
  Hydrophobic surface: 325.118  Hydrophilic surface: 174.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02878621
PUBCHEM-ZINC02165087