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PUBCHEM-ZINC00392061

 MMsINC code: MMs02672060
Type: Neutral
Formula: C9H11ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)NCC(O)=O)c(N)cc1C
InChI:   InChI=1/C9H11ClN2O4S/c1-5-2-7(11)8(3-6(5)10)17(15,16)12-4-9(13)14/h2-3,12H,4,11H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=28.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.716 g/mol  logS: -1.83434  SlogP: 0.59352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177251  Sterimol/B1: 2.52062  Sterimol/B2: 4.16615  Sterimol/B3: 4.78769
  Sterimol/B4: 5.30965  Sterimol/L: 12.9564 
 
 Surface and Volume Properties
  Accessible surface: 446.874  Positive charged surface: 215.093  Negative charged surface: 231.781  Volume: 217.625
  Hydrophobic surface: 224.167  Hydrophilic surface: 222.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02672061
PUBCHEM-ZINC00392061