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CHEMBRIDGE-ZINC02223453

 MMsINC code: MMs00704798
Type: Neutral
Formula: C17H13N5OS2
SMILES:   s1c2c(nc1SCc1[nH]nc(n1)NC(=O)c1ccccc1)cccc2
InChI:   InChI=1/C17H13N5OS2/c23-15(11-6-2-1-3-7-11)20-16-19-14(21-22-16)10-24-17-18-12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H2,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.457 g/mol  logS: -6.46308  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216212  Sterimol/B1: 3.23996  Sterimol/B2: 3.84845  Sterimol/B3: 3.94615
  Sterimol/B4: 5.6108  Sterimol/L: 21.5709 
 
 Surface and Volume Properties
  Accessible surface: 615.161  Positive charged surface: 315.213  Negative charged surface: 299.948  Volume: 320.5
  Hydrophobic surface: 415.395  Hydrophilic surface: 199.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.