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CHEMDIV-ZINC06942791

 MMsINC code: MMs01066773
Type: Neutral
Formula: C18H28N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCN(CC1)c1ncccn1)N1CCCC1
InChI:   InChI=1/C18H28N6O3S/c25-17(21-11-13-22(14-12-21)18-19-6-4-7-20-18)16-5-3-10-24(15-16)28(26,27)23-8-1-2-9-23/h4,6-7,16H,1-3,5,8-15H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.527 g/mol  logS: -1.55046  SlogP: 0.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794518  Sterimol/B1: 3.07358  Sterimol/B2: 3.12364  Sterimol/B3: 5.77821
  Sterimol/B4: 7.01484  Sterimol/L: 19.4114 
 
 Surface and Volume Properties
  Accessible surface: 657.071  Positive charged surface: 518.513  Negative charged surface: 138.558  Volume: 375.25
  Hydrophobic surface: 542.224  Hydrophilic surface: 114.847
 
 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.