MMsINC Database Search


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MMsINC code: MMs02011625

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(nc1/C(=C/Nc1cc(OC)ccc1)/C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O2S/c1-24-17-8-6-14(7-9-17)19-13-26-20(23-19)15(11-21)12-22-16-4-3-5-18(10-16)25-2/h3-10,12-13,22H,1-2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.829 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.80616	SlogP: 4.80388	Reactive groups: 0

Topological Properties
Globularity: 0.00660224	Sterimol/B1: 2.32068	Sterimol/B2: 2.42591	Sterimol/B3: 3.98397
Sterimol/B4: 10.8706	Sterimol/L: 15.5783

Surface and Volume Properties
Accessible surface: 624.06	Positive charged surface: 353.47	Negative charged surface: 270.59	Volume: 346.5
Hydrophobic surface: 517.021	Hydrophilic surface: 107.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.