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ENAMINE-ZINC03433533

 MMsINC code: MMs01439010
Type: Neutral
Formula: C20H24N2O7S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1
InChI:   InChI=1/C20H24N2O7S2/c1-6-28-20(25)17-12(2)13(3)30-18(17)21-16(23)11-29-19(24)14-8-7-9-15(10-14)31(26,27)22(4)5/h7-10H,6,11H2,1-5H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=88.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.551 g/mol  logS: -4.82441  SlogP: 2.58744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257462  Sterimol/B1: 2.47697  Sterimol/B2: 2.79498  Sterimol/B3: 4.68845
  Sterimol/B4: 10.383  Sterimol/L: 20.6257 
 
 Surface and Volume Properties
  Accessible surface: 766.432  Positive charged surface: 475.43  Negative charged surface: 291.001  Volume: 410.375
  Hydrophobic surface: 575.057  Hydrophilic surface: 191.375
 
 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.