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ENAMINE-ZINC03426942

 MMsINC code: MMs01435170
Type: Neutral
Formula: C20H25NO4S2
SMILES:   S(C)c1ccc(cc1)COC(=O)c1cc(S(=O)(=O)N(CC)CC)c(cc1)C
InChI:   InChI=1/C20H25NO4S2/c1-5-21(6-2)27(23,24)19-13-17(10-7-15(19)3)20(22)25-14-16-8-11-18(26-4)12-9-16/h7-13H,5-6,14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.555 g/mol  logS: -5.28436  SlogP: 4.37082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708438  Sterimol/B1: 2.3171  Sterimol/B2: 2.48808  Sterimol/B3: 6.19531
  Sterimol/B4: 7.74637  Sterimol/L: 19.5197 
 
 Surface and Volume Properties
  Accessible surface: 687.293  Positive charged surface: 395.107  Negative charged surface: 292.186  Volume: 382
  Hydrophobic surface: 523.382  Hydrophilic surface: 163.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.