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ENAMINE-ZINC03490843

 MMsINC code: MMs01471160
Type: Neutral
Formula: C14H16N4O3S2
SMILES:   s1c(nnc1SCC(=O)NC(OCC)=O)NCc1ccccc1
InChI:   InChI=1/C14H16N4O3S2/c1-2-21-13(20)16-11(19)9-22-14-18-17-12(23-14)15-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17)(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.439 g/mol  logS: -5.4745  SlogP: 2.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018658  Sterimol/B1: 2.09256  Sterimol/B2: 3.61528  Sterimol/B3: 3.61926
  Sterimol/B4: 5.61053  Sterimol/L: 23.495 
 
 Surface and Volume Properties
  Accessible surface: 636.307  Positive charged surface: 365.016  Negative charged surface: 271.291  Volume: 309.625
  Hydrophobic surface: 404.133  Hydrophilic surface: 232.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.