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ENAMINE-ZINC03331761

 MMsINC code: MMs01377167
Type: Neutral
Formula: C20H25N3O6S2
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccc(S(=O)(=O)NC(=O)C)cc
1
InChI:   InChI=1/C20H25N3O6S2/c1-5-23(6-2)31(28,29)19-13-16(8-7-14(19)3)20(25)21-17-9-11-18(12-10-17)30(26,27)22-15(4)24/h7-13H,5-6H2,1-4H3,(H,21,25)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.567 g/mol  logS: -4.51586  SlogP: 2.10262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622284  Sterimol/B1: 2.5168  Sterimol/B2: 3.62036  Sterimol/B3: 6.05875
  Sterimol/B4: 7.39948  Sterimol/L: 18.9072 
 
 Surface and Volume Properties
  Accessible surface: 716.051  Positive charged surface: 396.775  Negative charged surface: 319.276  Volume: 408.5
  Hydrophobic surface: 489.177  Hydrophilic surface: 226.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.