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PHARMEK-ZINC01838567

 MMsINC code: MMs02622817
Type: Neutral
Formula: C20H18IN5O5S2
SMILES:   Ic1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C20H18IN5O5S2/c1-30-17-11-16(23-19(24-17)31-2)26-33(28,29)13-9-7-12(8-10-13)22-20(32)25-18(27)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,23,24,26)(H2,22,25,27,32)

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Potential Energy
Epot(MMFF94)=109.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.43 g/mol  logS: -7.6996  SlogP: 3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461076  Sterimol/B1: 2.27806  Sterimol/B2: 2.6127  Sterimol/B3: 6.11447
  Sterimol/B4: 8.69603  Sterimol/L: 20.899 
 
 Surface and Volume Properties
  Accessible surface: 759.764  Positive charged surface: 416.534  Negative charged surface: 343.23  Volume: 430.5
  Hydrophobic surface: 532.712  Hydrophilic surface: 227.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.