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PUBCHEM-ZINC03839543

 MMsINC code: MMs03077652
Type: Neutral
Formula: C11H12ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(O)CC2C(O)=O)cc1
InChI:   InChI=1/C11H12ClNO5S/c12-7-1-3-9(4-2-7)19(17,18)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=46.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.738 g/mol  logS: -2.17664  SlogP: 0.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189517  Sterimol/B1: 2.90955  Sterimol/B2: 3.32417  Sterimol/B3: 4.79811
  Sterimol/B4: 5.67269  Sterimol/L: 12.9325 
 
 Surface and Volume Properties
  Accessible surface: 466.488  Positive charged surface: 235.035  Negative charged surface: 231.453  Volume: 242.125
  Hydrophobic surface: 296.057  Hydrophilic surface: 170.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03077653
PUBCHEM-ZINC03839543