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ASINEX-ZINC02291948

 MMsINC code: MMs00267862
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S1\C(=C/c2ccccc2OCCC)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-2-14-26-17-7-4-3-6-16(17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-5-8-21/h3-4,6-7,15H,2,5,9-14H2,1H3/b18-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -3.96482  SlogP: 2.97698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044805  Sterimol/B1: 3.1301  Sterimol/B2: 3.98066  Sterimol/B3: 5.04706
  Sterimol/B4: 6.65548  Sterimol/L: 21.7154 
 
 Surface and Volume Properties
  Accessible surface: 684.4  Positive charged surface: 473.527  Negative charged surface: 210.873  Volume: 372.125
  Hydrophobic surface: 477.08  Hydrophilic surface: 207.32
 
 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


MMs00267863
ASINEX-ZINC02291948