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ENAMINE-ZINC03274499

 MMsINC code: MMs01344536
Type: Neutral
Formula: C14H18N4O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CC(OC(C2)C)C)[nH]n1
InChI:   InChI=1/C14H18N4O2S2/c1-9-6-18(7-10(2)20-9)12(19)8-22-14-15-13(16-17-14)11-4-3-5-21-11/h3-5,9-10H,6-8H2,1-2H3,(H,15,16,17)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.456 g/mol  logS: -4.92721  SlogP: 2.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445986  Sterimol/B1: 2.16557  Sterimol/B2: 4.91484  Sterimol/B3: 4.9975
  Sterimol/B4: 5.53738  Sterimol/L: 16.4938 
 
 Surface and Volume Properties
  Accessible surface: 574.689  Positive charged surface: 342.865  Negative charged surface: 231.824  Volume: 301.375
  Hydrophobic surface: 378.717  Hydrophilic surface: 195.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.