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ENAMINE-ZINC03306823

 MMsINC code: MMs01361617
Type: Neutral
Formula: C12H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCC2)cc1C(O)=O
InChI:   InChI=1/C12H14ClNO4S/c13-11-6-5-9(7-10(11)12(15)16)19(17,18)14-8-3-1-2-4-8/h5-8,14H,1-4H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=21.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.766 g/mol  logS: -2.88247  SlogP: 2.2591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158202  Sterimol/B1: 2.68494  Sterimol/B2: 3.58465  Sterimol/B3: 4.48888
  Sterimol/B4: 7.11224  Sterimol/L: 13.5428 
 
 Surface and Volume Properties
  Accessible surface: 485.378  Positive charged surface: 264.5  Negative charged surface: 220.878  Volume: 250.75
  Hydrophobic surface: 325.523  Hydrophilic surface: 159.855
 
 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


MMs01361618
ENAMINE-ZINC03306823