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ASINEX-ZINC02295246

 MMsINC code: MMs00268052
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-2-14-26-17-6-4-16(5-7-17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h4-7,15H,2-3,9-14H2,1H3/b18-15-

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Potential Energy
Epot(MMFF94)=105.292 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: 0.022206  Sterimol/B1: 2.82533  Sterimol/B2: 3.79571  Sterimol/B3: 3.97236
  Sterimol/B4: 8.39215  Sterimol/L: 21.6709 
 
 Surface and Volume Properties
  Accessible surface: 695.655  Positive charged surface: 474.565  Negative charged surface: 221.09  Volume: 368.25
  Hydrophobic surface: 479.221  Hydrophilic surface: 216.434
 
 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


MMs00268053
ASINEX-ZINC02295246