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ENAMINE-ZINC05118711

 MMsINC code: MMs01588735
Type: Neutral
Formula: C17H23N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1nncn1C
InChI:   InChI=1/C17H23N5O3S2/c1-13-6-7-14(27(24,25)22-8-4-3-5-9-22)10-15(13)19-16(23)11-26-17-20-18-12-21(17)2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.535 g/mol  logS: -4.32514  SlogP: 2.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394054  Sterimol/B1: 2.17719  Sterimol/B2: 2.57723  Sterimol/B3: 5.05624
  Sterimol/B4: 10.233  Sterimol/L: 18.1579 
 
 Surface and Volume Properties
  Accessible surface: 663.614  Positive charged surface: 443.99  Negative charged surface: 219.624  Volume: 364.5
  Hydrophobic surface: 501.196  Hydrophilic surface: 162.418
 
 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.