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ENAMINE-ZINC06122994

 MMsINC code: MMs01658647
Type: Neutral
Formula: C17H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2nc(n(c2cc1)CCC)CCC(O)=O
InChI:   InChI=1/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.454 g/mol  logS: -2.43812  SlogP: 2.51437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668531  Sterimol/B1: 2.30621  Sterimol/B2: 3.39385  Sterimol/B3: 4.67375
  Sterimol/B4: 7.468  Sterimol/L: 17.2644 
 
 Surface and Volume Properties
  Accessible surface: 609.465  Positive charged surface: 398.702  Negative charged surface: 210.763  Volume: 332.25
  Hydrophobic surface: 408.386  Hydrophilic surface: 201.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01658648
ENAMINE-ZINC06122994