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ENAMINE-ZINC05391505

 MMsINC code: MMs01608998
Type: Neutral
Formula: C18H19N5OS2
SMILES:   S(C)c1cc(NC(=O)CSc2nnnn2-c2c(cccc2C)C)ccc1
InChI:   InChI=1/C18H19N5OS2/c1-12-6-4-7-13(2)17(12)23-18(20-21-22-23)26-11-16(24)19-14-8-5-9-15(10-14)25-3/h4-10H,11H2,1-3H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.516 g/mol  logS: -6.01524  SlogP: 3.73184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568135  Sterimol/B1: 2.49548  Sterimol/B2: 4.14496  Sterimol/B3: 5.90949
  Sterimol/B4: 6.09415  Sterimol/L: 19.4886 
 
 Surface and Volume Properties
  Accessible surface: 648.188  Positive charged surface: 324.767  Negative charged surface: 290.993  Volume: 352.125
  Hydrophobic surface: 510.552  Hydrophilic surface: 137.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.