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PUBCHEM-ZINC02004764

 MMsINC code: MMs02845427
Type: Neutral
Formula: C9H7N7OS2
SMILES:   s1c(nnc1Sc1ncnc2[nH]cnc12)NC(=O)C
InChI:   InChI=1/C9H7N7OS2/c1-4(17)14-8-15-16-9(19-8)18-7-5-6(11-2-10-5)12-3-13-7/h2-3H,1H3,(H,14,15,17)(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.335 g/mol  logS: -5.37786  SlogP: 1.314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00320994  Sterimol/B1: 2.37405  Sterimol/B2: 2.37606  Sterimol/B3: 3.72479
  Sterimol/B4: 5.06315  Sterimol/L: 16.3883 
 
 Surface and Volume Properties
  Accessible surface: 475.998  Positive charged surface: 290.685  Negative charged surface: 185.314  Volume: 231.125
  Hydrophobic surface: 269.996  Hydrophilic surface: 206.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.