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MMsINC code: MMs00328571

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(C(CC)C(O)=O)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C

InChI:

InChI=1/C16H18N2O3S/c1-3-13(15(20)21)22-16-17-10(2)12(14(19)18-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9474 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.38438	SlogP: 2.58527	Reactive groups: 0

Topological Properties
Globularity: 0.118524	Sterimol/B1: 3.93053	Sterimol/B2: 4.06811	Sterimol/B3: 4.08293
Sterimol/B4: 4.88763	Sterimol/L: 15.7573

Surface and Volume Properties
Accessible surface: 539.477	Positive charged surface: 331.261	Negative charged surface: 208.216	Volume: 296.5
Hydrophobic surface: 352.701	Hydrophilic surface: 186.776

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00328572
ASINEX-ZINC04383945