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PUBCHEM-ZINC05879165

 MMsINC code: MMs03426061
Type: Neutral
Formula: C17H15N7OS2
SMILES:   s1cc(nc1N(C(=O)CSc1[nH]c2ncnc(N)c2n1)C)-c1ccccc1
InChI:   InChI=1/C17H15N7OS2/c1-24(17-21-11(7-27-17)10-5-3-2-4-6-10)12(25)8-26-16-22-13-14(18)19-9-20-15(13)23-16/h2-7,9H,8H2,1H3,(H3,18,19,20,22,23)

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Potential Energy
Epot(MMFF94)=73.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.487 g/mol  logS: -6.88421  SlogP: 2.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249135  Sterimol/B1: 2.37465  Sterimol/B2: 2.51286  Sterimol/B3: 3.81198
  Sterimol/B4: 5.78794  Sterimol/L: 21.4883 
 
 Surface and Volume Properties
  Accessible surface: 644.839  Positive charged surface: 402.608  Negative charged surface: 242.231  Volume: 345.5
  Hydrophobic surface: 381.67  Hydrophilic surface: 263.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.