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NCID-ZINC01700566

 MMsINC code: MMs02330310
Type: Neutral
Formula: C22H28N6O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)CCNc1cc(nc2nccnc12)NC(OCC)=O
InChI:   InChI=1/C22H28N6O4S/c1-4-28(5-2)33(30,31)17-9-7-16(8-10-17)11-12-23-18-15-19(27-22(29)32-6-3)26-21-20(18)24-13-14-25-21/h7-10,13-15H,4-6,11-12H2,1-3H3,(H2,23,25,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.57 g/mol  logS: -4.24675  SlogP: 3.27827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375461  Sterimol/B1: 2.43333  Sterimol/B2: 5.65653  Sterimol/B3: 6.63222
  Sterimol/B4: 7.72309  Sterimol/L: 21.1277 
 
 Surface and Volume Properties
  Accessible surface: 787.426  Positive charged surface: 550.635  Negative charged surface: 236.792  Volume: 436.5
  Hydrophobic surface: 530.585  Hydrophilic surface: 256.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.