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PUBCHEM-ZINC02816393

 MMsINC code: MMs02932131
Type: Neutral
Formula: C22H23N5O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OCCCC)n1)-c1ccccc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C22H23N5O6S/c1-3-4-14-33-22-24-18(15-10-6-5-7-11-15)23-20(26-22)25-21(29)27-34(30,31)17-13-9-8-12-16(17)19(28)32-2/h5-13H,3-4,14H2,1-2H3,(H2,23,24,25,26,27,29)

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Potential Energy
Epot(MMFF94)=-28.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.521 g/mol  logS: -7.90591  SlogP: 3.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852082  Sterimol/B1: 2.05315  Sterimol/B2: 4.07026  Sterimol/B3: 4.9886
  Sterimol/B4: 13.9442  Sterimol/L: 16.8909 
 
 Surface and Volume Properties
  Accessible surface: 764.898  Positive charged surface: 491.614  Negative charged surface: 267.9  Volume: 425
  Hydrophobic surface: 557.784  Hydrophilic surface: 207.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.