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ENAMINE-ZINC03433949

 MMsINC code: MMs01439289
Type: Neutral
Formula: C21H24N2O7S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc
1
InChI:   InChI=1/C21H24N2O7S2/c1-13-14(2)31-19(18(13)21(26)29-3)22-17(24)12-30-20(25)15-6-8-16(9-7-15)32(27,28)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=93.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.562 g/mol  logS: -5.04958  SlogP: 2.73154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314918  Sterimol/B1: 3.74811  Sterimol/B2: 4.49678  Sterimol/B3: 4.71519
  Sterimol/B4: 6.78553  Sterimol/L: 20.6941 
 
 Surface and Volume Properties
  Accessible surface: 771.254  Positive charged surface: 474.796  Negative charged surface: 296.458  Volume: 418.5
  Hydrophobic surface: 598.646  Hydrophilic surface: 172.608
 
 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.