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ENAMINE-ZINC03426440

 MMsINC code: MMs01434761
Type: Neutral
Formula: C22H28N2O7S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)c(c
c1)C
InChI:   InChI=1/C22H28N2O7S2/c1-7-24(8-2)33(28,29)17-11-16(10-9-13(17)3)21(26)31-12-18(25)23-20-19(22(27)30-6)14(4)15(5)32-20/h9-11H,7-8,12H2,1-6H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=99.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.605 g/mol  logS: -5.31209  SlogP: 3.28596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305903  Sterimol/B1: 2.5108  Sterimol/B2: 4.24668  Sterimol/B3: 6.04486
  Sterimol/B4: 7.74845  Sterimol/L: 20.0825 
 
 Surface and Volume Properties
  Accessible surface: 791.591  Positive charged surface: 485.997  Negative charged surface: 305.594  Volume: 445.625
  Hydrophobic surface: 600.63  Hydrophilic surface: 190.961
 
 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.