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PUBCHEM-ZINC00665948

 MMsINC code: MMs02723389
Type: Neutral
Formula: C19H15N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncn(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H15N5OS2/c25-17(22-19-21-16(11-26-19)14-7-3-1-4-8-14)12-27-18-20-13-24(23-18)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -7.18737  SlogP: 4.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000864253  Sterimol/B1: 2.37177  Sterimol/B2: 2.37733  Sterimol/B3: 3.37187
  Sterimol/B4: 5.56022  Sterimol/L: 23.9181 
 
 Surface and Volume Properties
  Accessible surface: 666  Positive charged surface: 342.027  Negative charged surface: 323.973  Volume: 353.25
  Hydrophobic surface: 528.358  Hydrophilic surface: 137.642
 
 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.