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PUBCHEM-ZINC04838414

MMsINC code: MMs03177827

Type: Neutral
Formula: C11H15ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)N)C)ccc1OCC
InChI:   InChI=1/C11H15ClN2O4S/c1-3-18-10-5-4-8(6-9(10)12)19(16,17)14(2)7-11(13)15/h4-6H,3,7H2,1-2H3,(H2,13,15)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.77 g/mol  logS: -2.68888  SlogP: 0.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934608  Sterimol/B1: 2.9442  Sterimol/B2: 4.50865  Sterimol/B3: 4.70932
  Sterimol/B4: 5.66404  Sterimol/L: 13.6206 
 
 Surface and Volume Properties
  Accessible surface: 501.675  Positive charged surface: 303.697  Negative charged surface: 197.978  Volume: 256.625
  Hydrophobic surface: 329.143  Hydrophilic surface: 172.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.