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NIH-ZINC00616077

 MMsINC code: MMs02522082
Type: Neutral
Formula: C10H12ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C)C)C(O)=O
InChI:   InChI=1/C10H12ClNO4S/c1-6(2)12-17(15,16)9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=4.09504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.728 g/mol  logS: -2.58097  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182225  Sterimol/B1: 2.99946  Sterimol/B2: 3.75611  Sterimol/B3: 4.80153
  Sterimol/B4: 6.32986  Sterimol/L: 12.6372 
 
 Surface and Volume Properties
  Accessible surface: 441.03  Positive charged surface: 216.903  Negative charged surface: 224.127  Volume: 227.375
  Hydrophobic surface: 235.609  Hydrophilic surface: 205.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02522083
NIH-ZINC00616077