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ENAMINE-ZINC03317668

 MMsINC code: MMs01368056
Type: Neutral
Formula: C21H25NO7S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO7S2/c1-5-28-21(25)19-14(3)15(4)30-20(19)22-17(23)12-29-18(24)10-11-31(26,27)16-8-6-13(2)7-9-16/h6-9H,5,10-12H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=84.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.563 g/mol  logS: -5.43382  SlogP: 3.19576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218718  Sterimol/B1: 2.51269  Sterimol/B2: 2.81266  Sterimol/B3: 4.6313
  Sterimol/B4: 10.3563  Sterimol/L: 22.9693 
 
 Surface and Volume Properties
  Accessible surface: 791.603  Positive charged surface: 455.039  Negative charged surface: 336.564  Volume: 415.75
  Hydrophobic surface: 603.284  Hydrophilic surface: 188.319
 
 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.