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ENAMINE-ZINC05017326

MMsINC code: MMs01575146

Type: Neutral
Formula: C15H19N5O3S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCN(CC2)C(OCC)=O)[nH]n1
InChI:   InChI=1/C15H19N5O3S2/c1-2-23-15(22)20-7-5-19(6-8-20)12(21)10-25-14-16-13(17-18-14)11-4-3-9-24-11/h3-4,9H,2,5-8,10H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.481 g/mol  logS: -4.60076  SlogP: 1.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189606  Sterimol/B1: 2.71559  Sterimol/B2: 2.94139  Sterimol/B3: 3.09485
  Sterimol/B4: 9.19457  Sterimol/L: 17.2693 
 
 Surface and Volume Properties
  Accessible surface: 651.065  Positive charged surface: 419.739  Negative charged surface: 231.327  Volume: 336.25
  Hydrophobic surface: 442.912  Hydrophilic surface: 208.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.