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PUBCHEM-ZINC06021543

MMsINC code: MMs03496753

Type: Neutral
Formula: C17H17N5OS2
SMILES:   s1cccc1/C(=N/NC(=O)c1ccc(cc1)CSc1nncn1C)/C
InChI:   InChI=1/C17H17N5OS2/c1-12(15-4-3-9-24-15)19-20-16(23)14-7-5-13(6-8-14)10-25-17-21-18-11-22(17)2/h3-9,11H,10H2,1-2H3,(H,20,23)/b19-12-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.489 g/mol  logS: -5.53453  SlogP: 3.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039019  Sterimol/B1: 3.24608  Sterimol/B2: 4.09214  Sterimol/B3: 4.21228
  Sterimol/B4: 6.48888  Sterimol/L: 19.1185 
 
 Surface and Volume Properties
  Accessible surface: 635.176  Positive charged surface: 361.729  Negative charged surface: 273.446  Volume: 339.25
  Hydrophobic surface: 490.488  Hydrophilic surface: 144.688
 
 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.