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ASINEX-ZINC02072277

 MMsINC code: MMs00263226
Type: Ionized
Formula: C22H23N4O2S+
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C22H22N4O2S/c1-16-3-5-17(6-4-16)19-8-7-18(28-19)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3/p+1/b20-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -5.98174  SlogP: 2.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217713  Sterimol/B1: 2.25677  Sterimol/B2: 3.72759  Sterimol/B3: 4.07462
  Sterimol/B4: 9.23133  Sterimol/L: 22.3297 
 
 Surface and Volume Properties
  Accessible surface: 700.785  Positive charged surface: 452.401  Negative charged surface: 248.383  Volume: 394.75
  Hydrophobic surface: 496.377  Hydrophilic surface: 204.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00263225
ASINEX-ZINC02072277