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ENAMINE-ZINC02643759

 MMsINC code: MMs01270622
Type: Neutral
Formula: C14H13N3O3S2
SMILES:   S1c2c(NC(=O)C1(Nc1sccn1)C(OCC)=O)cccc2
InChI:   InChI=1/C14H13N3O3S2/c1-2-20-12(19)14(17-13-15-7-8-21-13)11(18)16-9-5-3-4-6-10(9)22-14/h3-8H,2H2,1H3,(H,15,17)(H,16,18)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -4.61072  SlogP: 2.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13926  Sterimol/B1: 2.08869  Sterimol/B2: 3.6961  Sterimol/B3: 3.7881
  Sterimol/B4: 10.1792  Sterimol/L: 13.9776 
 
 Surface and Volume Properties
  Accessible surface: 533.695  Positive charged surface: 321.082  Negative charged surface: 212.613  Volume: 283.375
  Hydrophobic surface: 381.782  Hydrophilic surface: 151.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.