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CHEMBRIDGE-ZINC02909061

 MMsINC code: MMs00740542
Type: Neutral
Formula: C13H11N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1[nH]ncn1)-c1ccccc1
InChI:   InChI=1/C13H11N5OS2/c19-11(7-21-12-14-8-15-18-12)17-13-16-10(6-20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15,18)(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.397 g/mol  logS: -5.4695  SlogP: 2.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197425  Sterimol/B1: 2.37431  Sterimol/B2: 2.37478  Sterimol/B3: 3.38359
  Sterimol/B4: 5.49153  Sterimol/L: 19.0825 
 
 Surface and Volume Properties
  Accessible surface: 541.604  Positive charged surface: 300.297  Negative charged surface: 241.307  Volume: 274
  Hydrophobic surface: 320.773  Hydrophilic surface: 220.831
 
 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.