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ENAMINE-ZINC03559773

 MMsINC code: MMs01508332
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C21H23N3O4S2/c1-2-28-16-9-10-18-19(14-16)29-21(22-18)23-20(25)15-7-6-8-17(13-15)30(26,27)24-11-4-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -5.68702  SlogP: 4.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201628  Sterimol/B1: 3.28168  Sterimol/B2: 3.96851  Sterimol/B3: 4.44396
  Sterimol/B4: 7.29559  Sterimol/L: 22.2417 
 
 Surface and Volume Properties
  Accessible surface: 715.077  Positive charged surface: 431.979  Negative charged surface: 283.099  Volume: 394.25
  Hydrophobic surface: 559.821  Hydrophilic surface: 155.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.