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ENAMINE-ZINC07238884

 MMsINC code: MMs01724522
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2cccnc2OCC)ccc1C
InChI:   InChI=1/C19H25N3O4S/c1-5-22(6-2)27(24,25)17-13-15(11-10-14(17)4)21-18(23)16-9-8-12-20-19(16)26-7-3/h8-13H,5-7H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -3.51403  SlogP: 3.07152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972742  Sterimol/B1: 2.57525  Sterimol/B2: 4.8085  Sterimol/B3: 5.71372
  Sterimol/B4: 6.81842  Sterimol/L: 16.3925 
 
 Surface and Volume Properties
  Accessible surface: 660.999  Positive charged surface: 446.908  Negative charged surface: 214.091  Volume: 368.25
  Hydrophobic surface: 505.539  Hydrophilic surface: 155.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.