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ENAMINE-ZINC02637905

 MMsINC code: MMs01266877
Type: Neutral
Formula: C10H10ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCCC(O)=O)C(O)=O
InChI:   InChI=1/C10H10ClNO6S/c11-7-2-1-6(10(15)16)5-8(7)19(17,18)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=28.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.71 g/mol  logS: -1.80431  SlogP: 0.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721978  Sterimol/B1: 2.8343  Sterimol/B2: 3.34222  Sterimol/B3: 3.93901
  Sterimol/B4: 6.28356  Sterimol/L: 14.9676 
 
 Surface and Volume Properties
  Accessible surface: 460.636  Positive charged surface: 222.39  Negative charged surface: 238.246  Volume: 230
  Hydrophobic surface: 189.456  Hydrophilic surface: 271.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01266878
ENAMINE-ZINC02637905