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PUBCHEM-ZINC03375572

 MMsINC code: MMs03012676
Type: Neutral
Formula: C17H17N5OS2
SMILES:   s1cc(nc1C)CSc1n2-c3c(cccc3)C(=O)N(c2nn1)CCC
InChI:   InChI=1/C17H17N5OS2/c1-3-8-21-15(23)13-6-4-5-7-14(13)22-16(21)19-20-17(22)25-10-12-9-24-11(2)18-12/h4-7,9H,3,8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.489 g/mol  logS: -5.45635  SlogP: 3.96112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533849  Sterimol/B1: 2.31307  Sterimol/B2: 3.05052  Sterimol/B3: 4.92466
  Sterimol/B4: 9.465  Sterimol/L: 17.9992 
 
 Surface and Volume Properties
  Accessible surface: 621.586  Positive charged surface: 340.8  Negative charged surface: 280.785  Volume: 330.75
  Hydrophobic surface: 480.56  Hydrophilic surface: 141.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.