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PUBCHEM-ZINC02865615

 MMsINC code: MMs02946219
Type: Neutral
Formula: C22H28N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1N)C1CCCC
C1
InChI:   InChI=1/C22H28N8O3S2/c1-14-12-19(25-15(2)24-14)29-35(32,33)18-10-8-17(9-11-18)26-20(31)13-34-22-28-27-21(30(22)23)16-6-4-3-5-7-16/h8-12,16H,3-7,13,23H2,1-2H3,(H,26,31)(H,24,25,29)

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Potential Energy
Epot(MMFF94)=51.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.651 g/mol  logS: -6.60397  SlogP: 2.97804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364959  Sterimol/B1: 2.14815  Sterimol/B2: 2.21291  Sterimol/B3: 6.46393
  Sterimol/B4: 8.36157  Sterimol/L: 24.3363 
 
 Surface and Volume Properties
  Accessible surface: 814.536  Positive charged surface: 506.358  Negative charged surface: 308.178  Volume: 454.125
  Hydrophobic surface: 528.886  Hydrophilic surface: 285.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.