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ENAMINE-ZINC03336761

 MMsINC code: MMs01380344
Type: Neutral
Formula: C21H22ClN5O5S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)c
c1
InChI:   InChI=1/C21H22ClN5O5S2/c1-3-27(4-2)34(31,32)19-14-15(6-11-18(19)22)20(28)25-16-7-9-17(10-8-16)33(29,30)26-21-23-12-5-13-24-21/h5-14H,3-4H2,1-2H3,(H,25,28)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.022 g/mol  logS: -5.82358  SlogP: 3.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317673  Sterimol/B1: 2.63073  Sterimol/B2: 3.43577  Sterimol/B3: 5.41119
  Sterimol/B4: 7.16907  Sterimol/L: 21.0993 
 
 Surface and Volume Properties
  Accessible surface: 741.794  Positive charged surface: 411.028  Negative charged surface: 330.766  Volume: 432.125
  Hydrophobic surface: 499.467  Hydrophilic surface: 242.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.