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ASINEX-ZINC02072277

 MMsINC code: MMs00263225
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CCN(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/b20-15+

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Potential Energy
Epot(MMFF94)=96.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.00613  SlogP: 3.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150466  Sterimol/B1: 2.21393  Sterimol/B2: 3.36411  Sterimol/B3: 3.46379
  Sterimol/B4: 9.2873  Sterimol/L: 22.408 
 
 Surface and Volume Properties
  Accessible surface: 697.546  Positive charged surface: 448.309  Negative charged surface: 249.237  Volume: 386.75
  Hydrophobic surface: 521.564  Hydrophilic surface: 175.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00263226
ASINEX-ZINC02072277