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ENAMINE-ZINC03585935

 MMsINC code: MMs01518039
Type: Neutral
Formula: C20H22N4O4S2
SMILES:   s1c2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2c(C)c1C
InChI:   InChI=1/C20H22N4O4S2/c1-13-14(2)29-20-18(13)19(21-12-22-20)28-11-17(25)23-15-5-7-16(8-6-15)30(26,27)24-9-3-4-10-24/h5-8,12H,3-4,9-11H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.552 g/mol  logS: -5.85054  SlogP: 3.11014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369389  Sterimol/B1: 3.19803  Sterimol/B2: 4.32163  Sterimol/B3: 4.35938
  Sterimol/B4: 7.47365  Sterimol/L: 20.8464 
 
 Surface and Volume Properties
  Accessible surface: 706.244  Positive charged surface: 444.176  Negative charged surface: 255.802  Volume: 393.125
  Hydrophobic surface: 531.783  Hydrophilic surface: 174.461
 
 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.