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IBS-ZINC01903003

 MMsINC code: MMs01780386
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C17H18N4O2S/c18-6-3-7-20-8-10-21(11-9-20)17-19-16(23)15(24-17)12-13-4-1-2-5-14(13)22/h1-2,4-5,12,22H,3,7-11H2/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -3.02351  SlogP: 1.89378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398574  Sterimol/B1: 2.5858  Sterimol/B2: 2.61993  Sterimol/B3: 4.32126
  Sterimol/B4: 7.72326  Sterimol/L: 18.686 
 
 Surface and Volume Properties
  Accessible surface: 591.245  Positive charged surface: 388.432  Negative charged surface: 202.812  Volume: 319.125
  Hydrophobic surface: 363.678  Hydrophilic surface: 227.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01780387
IBS-ZINC01903003