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ENAMINE-ZINC03396724

 MMsINC code: MMs01417453
Type: Neutral
Formula: C16H21N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nncn1C
InChI:   InChI=1/C16H21N5O3S2/c1-20-12-17-19-16(20)25-11-15(22)18-13-5-7-14(8-6-13)26(23,24)21-9-3-2-4-10-21/h5-8,12H,2-4,9-11H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=51.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.508 g/mol  logS: -4.16467  SlogP: 2.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029151  Sterimol/B1: 2.28416  Sterimol/B2: 3.80568  Sterimol/B3: 4.09219
  Sterimol/B4: 6.10658  Sterimol/L: 21.1623 
 
 Surface and Volume Properties
  Accessible surface: 641.296  Positive charged surface: 426.962  Negative charged surface: 214.334  Volume: 346.875
  Hydrophobic surface: 466.416  Hydrophilic surface: 174.88
 
 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.