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ENAMINE-ZINC04501134

 MMsINC code: MMs01543601
Type: Neutral
Formula: C19H26N4O3S2
SMILES:   S(CC(=O)N(CC(C)C)C1CCS(=O)(=O)C1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H26N4O3S2/c1-14(2)10-22(16-8-9-28(25,26)12-16)18(24)11-27-19-21-20-13-23(19)17-7-5-4-6-15(17)3/h4-7,13-14,16H,8-12H2,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.574 g/mol  logS: -4.74397  SlogP: 2.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977213  Sterimol/B1: 2.20092  Sterimol/B2: 5.42631  Sterimol/B3: 6.15048
  Sterimol/B4: 6.77424  Sterimol/L: 15.5758 
 
 Surface and Volume Properties
  Accessible surface: 663.479  Positive charged surface: 374.798  Negative charged surface: 288.681  Volume: 388.5
  Hydrophobic surface: 474.278  Hydrophilic surface: 189.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.