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IBS-ZINC02317375

 MMsINC code: MMs01830969
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1\C(=C/c2ccc(OCC)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C19H22N4O2S/c1-2-25-16-6-4-15(5-7-16)14-17-18(24)21-19(26-17)23-12-10-22(11-13-23)9-3-8-20/h4-7,14H,2-3,9-13H2,1H3/b17-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -3.76305  SlogP: 2.58688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024888  Sterimol/B1: 2.90186  Sterimol/B2: 3.30353  Sterimol/B3: 3.324
  Sterimol/B4: 9.01125  Sterimol/L: 20.7239 
 
 Surface and Volume Properties
  Accessible surface: 664.639  Positive charged surface: 450.016  Negative charged surface: 214.622  Volume: 353.375
  Hydrophobic surface: 448.099  Hydrophilic surface: 216.54
 
 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


MMs01830970
IBS-ZINC02317375