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CHEMDIV-ZINC02812048

 MMsINC code: MMs00888146
Type: Neutral
Formula: C16H14Cl2N2O5S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N)cc1C(OCCNC(=O)c1ccccc1)=O
InChI:   InChI=1/C16H14Cl2N2O5S/c17-12-9-13(18)14(26(19,23)24)8-11(12)16(22)25-7-6-20-15(21)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H2,19,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.269 g/mol  logS: -5.40227  SlogP: 2.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108805  Sterimol/B1: 2.95592  Sterimol/B2: 3.18751  Sterimol/B3: 5.03983
  Sterimol/B4: 7.58968  Sterimol/L: 16.1729 
 
 Surface and Volume Properties
  Accessible surface: 633.813  Positive charged surface: 296.679  Negative charged surface: 337.134  Volume: 331.875
  Hydrophobic surface: 444.873  Hydrophilic surface: 188.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00888147
CHEMDIV-ZINC02812048