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IBS-ZINC01903001

 MMsINC code: MMs01780384
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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Potential Energy
Epot(MMFF94)=89.2295 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: 0.0346476  Sterimol/B1: 2.52287  Sterimol/B2: 2.64019  Sterimol/B3: 4.72659
  Sterimol/B4: 5.74669  Sterimol/L: 20.0551 
 
 Surface and Volume Properties
  Accessible surface: 591.604  Positive charged surface: 391.796  Negative charged surface: 199.808  Volume: 317.5
  Hydrophobic surface: 364.808  Hydrophilic surface: 226.796
 
 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


MMs01780385
IBS-ZINC01903001