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IBS-ZINC02374248

 MMsINC code: MMs01846697
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C21H26N4O2S/c1-2-3-15-27-18-7-5-17(6-8-18)16-19-20(26)23-21(28-19)25-13-11-24(12-14-25)10-4-9-22/h5-8,16H,2-4,10-15H2,1H3/b19-16+

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Potential Energy
Epot(MMFF94)=94.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.48004  SlogP: 3.36708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166341  Sterimol/B1: 2.84211  Sterimol/B2: 3.6118  Sterimol/B3: 3.70583
  Sterimol/B4: 5.71782  Sterimol/L: 25.8784 
 
 Surface and Volume Properties
  Accessible surface: 724.849  Positive charged surface: 506.15  Negative charged surface: 218.699  Volume: 389.125
  Hydrophobic surface: 510.842  Hydrophilic surface: 214.007
 
 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


MMs01846698
IBS-ZINC02374248