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ENAMINE-ZINC07238946

 MMsINC code: MMs01724581
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)c2[nH]c(C)c(C(=O)C)c2C)ccc1
InChI:   InChI=1/C19H23N3O4S/c1-12-17(14(3)23)13(2)20-18(12)19(24)21-15-7-6-8-16(11-15)27(25,26)22-9-4-5-10-22/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -3.20308  SlogP: 2.87094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397892  Sterimol/B1: 3.09958  Sterimol/B2: 3.31875  Sterimol/B3: 4.76384
  Sterimol/B4: 7.2506  Sterimol/L: 18.6108 
 
 Surface and Volume Properties
  Accessible surface: 656.823  Positive charged surface: 398.546  Negative charged surface: 258.276  Volume: 358.625
  Hydrophobic surface: 500.221  Hydrophilic surface: 156.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.