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ENAMINE-ZINC03343355

 MMsINC code: MMs01384503
Type: Neutral
Formula: C22H26N2O7S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)c
ccc2
InChI:   InChI=1/C22H26N2O7S2/c1-5-33(28,29)24-11-16-9-7-6-8-15(16)10-17(24)21(26)31-12-18(25)23-20-19(22(27)30-4)13(2)14(3)32-20/h6-9,17H,5,10-12H2,1-4H3,(H,23,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=117.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.589 g/mol  logS: -4.97876  SlogP: 2.67621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471814  Sterimol/B1: 2.13519  Sterimol/B2: 4.11005  Sterimol/B3: 4.67757
  Sterimol/B4: 9.82174  Sterimol/L: 20.323 
 
 Surface and Volume Properties
  Accessible surface: 767.161  Positive charged surface: 468.451  Negative charged surface: 298.71  Volume: 431.25
  Hydrophobic surface: 605.776  Hydrophilic surface: 161.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.