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CHEMDIV-ZINC03650524

 MMsINC code: MMs00914006
Type: Neutral
Formula: C22H26N4O6S2
SMILES:   s1c2N=CN(CC(=O)N(C)c3ccccc3OCC)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1
C
InChI:   InChI=1/C22H26N4O6S2/c1-4-32-17-8-6-5-7-16(17)24(3)18(27)13-25-14-23-21-19(22(25)28)20(15(2)33-21)34(29,30)26-9-11-31-12-10-26/h5-8,14H,4,9-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=129.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.604 g/mol  logS: -4.73321  SlogP: 2.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134206  Sterimol/B1: 2.37194  Sterimol/B2: 3.90762  Sterimol/B3: 5.61116
  Sterimol/B4: 9.96002  Sterimol/L: 17.4329 
 
 Surface and Volume Properties
  Accessible surface: 731.093  Positive charged surface: 489.309  Negative charged surface: 241.784  Volume: 441.125
  Hydrophobic surface: 593.502  Hydrophilic surface: 137.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.