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PUBCHEM-ZINC03365248

 MMsINC code: MMs03012489
Type: Neutral
Formula: C17H15N5OS2
SMILES:   s1cc(nc1C)CSc1n2-c3c(cccc3)C(=O)N(c2nn1)CC=C
InChI:   InChI=1/C17H15N5OS2/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/h3-7,9H,1,8,10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -5.4236  SlogP: 3.73712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592741  Sterimol/B1: 2.38607  Sterimol/B2: 4.05558  Sterimol/B3: 5.76693
  Sterimol/B4: 6.71435  Sterimol/L: 17.5905 
 
 Surface and Volume Properties
  Accessible surface: 608.705  Positive charged surface: 314.618  Negative charged surface: 294.087  Volume: 327.125
  Hydrophobic surface: 434.716  Hydrophilic surface: 173.989
 
 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.