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ENAMINE-ZINC03437533

MMsINC code: MMs01441690

Type: Neutral
Formula: C21H26N2O7S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc
1
InChI:   InChI=1/C21H26N2O7S2/c1-6-23(7-2)32(27,28)16-10-8-15(9-11-16)20(25)30-12-17(24)22-19-18(21(26)29-5)13(3)14(4)31-19/h8-11H,6-7,12H2,1-5H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=92.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.578 g/mol  logS: -5.15162  SlogP: 2.97754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288636  Sterimol/B1: 2.28775  Sterimol/B2: 4.07341  Sterimol/B3: 5.48355
  Sterimol/B4: 7.17476  Sterimol/L: 21.6669 
 
 Surface and Volume Properties
  Accessible surface: 774.891  Positive charged surface: 466.981  Negative charged surface: 307.91  Volume: 425.75
  Hydrophobic surface: 568.392  Hydrophilic surface: 206.499
 
 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.