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NCID-ZINC01557427

 MMsINC code: MMs02220616
Type: Neutral
Formula: C16H16N6O4S2
SMILES:   S(=O)(=O)(Nc1nnc(nn1)NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H16N6O4S2/c1-11-3-7-13(8-4-11)27(23,24)21-15-17-19-16(20-18-15)22-28(25,26)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,18,21)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=23.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.474 g/mol  logS: -5.27728  SlogP: 1.48504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213426  Sterimol/B1: 2.41351  Sterimol/B2: 2.97527  Sterimol/B3: 6.74306
  Sterimol/B4: 8.42852  Sterimol/L: 14.5146 
 
 Surface and Volume Properties
  Accessible surface: 602.221  Positive charged surface: 276.656  Negative charged surface: 325.566  Volume: 342.875
  Hydrophobic surface: 360.494  Hydrophilic surface: 241.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.