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ENAMINE-ZINC03551555

 MMsINC code: MMs01503777
Type: Neutral
Formula: C20H23NO7S2
SMILES:   s1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C)cc2)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C20H23NO7S2/c1-5-27-20(24)15-10-16(12(2)3)29-18(15)21-17(22)11-28-19(23)13-6-8-14(9-7-13)30(4,25)26/h6-10,12H,5,11H2,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=87.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.536 g/mol  logS: -5.29461  SlogP: 3.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219569  Sterimol/B1: 2.51704  Sterimol/B2: 3.36614  Sterimol/B3: 3.87869
  Sterimol/B4: 9.90545  Sterimol/L: 21.3976 
 
 Surface and Volume Properties
  Accessible surface: 752.183  Positive charged surface: 445.899  Negative charged surface: 306.283  Volume: 396.875
  Hydrophobic surface: 517.005  Hydrophilic surface: 235.178
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.