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ENAMINE-ZINC03392706

 MMsINC code: MMs01414690
Type: Neutral
Formula: C22H26N2O7S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)cc
c1
InChI:   InChI=1/C22H26N2O7S2/c1-14-15(2)32-20(19(14)22(27)30-3)23-18(25)13-31-21(26)16-8-7-9-17(12-16)33(28,29)24-10-5-4-6-11-24/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=88.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.589 g/mol  logS: -5.25135  SlogP: 3.12164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264394  Sterimol/B1: 3.52897  Sterimol/B2: 4.6254  Sterimol/B3: 5.21703
  Sterimol/B4: 6.41326  Sterimol/L: 21.8245 
 
 Surface and Volume Properties
  Accessible surface: 789.073  Positive charged surface: 492.377  Negative charged surface: 296.697  Volume: 432.375
  Hydrophobic surface: 621.653  Hydrophilic surface: 167.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.