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ENAMINE-ZINC03354614

 MMsINC code: MMs01391840
Type: Neutral
Formula: C21H18Cl2N2O6S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NCc2occc2)cc1C(OCC(=O)Nc1ccc(cc1)C)=O
InChI:   InChI=1/C21H18Cl2N2O6S/c1-13-4-6-14(7-5-13)25-20(26)12-31-21(27)16-9-19(18(23)10-17(16)22)32(28,29)24-11-15-3-2-8-30-15/h2-10,24H,11-12H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.355 g/mol  logS: -7.06299  SlogP: 4.43522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454723  Sterimol/B1: 2.72286  Sterimol/B2: 4.258  Sterimol/B3: 4.72309
  Sterimol/B4: 10.0899  Sterimol/L: 20.6574 
 
 Surface and Volume Properties
  Accessible surface: 749.336  Positive charged surface: 346.658  Negative charged surface: 402.678  Volume: 407.625
  Hydrophobic surface: 577.818  Hydrophilic surface: 171.518
 
 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: no related molecules available.