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IBS-ZINC02374250

 MMsINC code: MMs01846700
Type: Ionized
Formula: C21H27N4O2S+
SMILES:   S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N=C1N1CC[NH+](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/p+1/b19-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -4.45565  SlogP: 1.94998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343317  Sterimol/B1: 3.71293  Sterimol/B2: 3.95411  Sterimol/B3: 4.10677
  Sterimol/B4: 8.73197  Sterimol/L: 22.1713 
 
 Surface and Volume Properties
  Accessible surface: 739.417  Positive charged surface: 524.152  Negative charged surface: 215.266  Volume: 398.375
  Hydrophobic surface: 497.521  Hydrophilic surface: 241.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01846699
IBS-ZINC02374250