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ENAMINE-ZINC06939439

 MMsINC code: MMs01714545
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)n1ncc(c1)C(=O)c1cc(ccc1O)C
InChI:   InChI=1/C20H19N3O5S/c1-13-7-8-18(24)17(9-13)19(25)15-11-21-23(12-15)20(26)14-5-4-6-16(10-14)29(27,28)22(2)3/h4-12,24H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -3.96848  SlogP: 2.06692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561285  Sterimol/B1: 2.3151  Sterimol/B2: 4.02868  Sterimol/B3: 5.28113
  Sterimol/B4: 5.88281  Sterimol/L: 20.1689 
 
 Surface and Volume Properties
  Accessible surface: 668.576  Positive charged surface: 394.381  Negative charged surface: 274.194  Volume: 368
  Hydrophobic surface: 476.454  Hydrophilic surface: 192.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.