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ENAMINE-ZINC03221316

 MMsINC code: MMs01313539
Type: Neutral
Formula: C21H19N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C#
N
InChI:   InChI=1/C21H19N3O4S/c1-3-24(4-2)29(26,27)18-7-5-6-17(13-18)20-23-19(21(25)28-20)12-15-8-10-16(14-22)11-9-15/h5-13H,3-4H2,1-2H3/b19-12+

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Potential Energy
Epot(MMFF94)=85.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -5.97592  SlogP: 2.93328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043498  Sterimol/B1: 2.32828  Sterimol/B2: 2.67307  Sterimol/B3: 5.45466
  Sterimol/B4: 7.52366  Sterimol/L: 21.0557 
 
 Surface and Volume Properties
  Accessible surface: 668.48  Positive charged surface: 367.174  Negative charged surface: 301.307  Volume: 372.375
  Hydrophobic surface: 432.42  Hydrophilic surface: 236.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.