MMsINC Database Search


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MMsINC code: MMs02116176

Type: Neutral
Formula: C₂₀H₁₇NO₂S

SMILES:

s1c(nc(C)c1C(=O)\C=C\c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H17NO2S/c1-14-19(24-20(21-14)16-6-4-3-5-7-16)18(22)13-10-15-8-11-17(23-2)12-9-15/h3-13H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4446 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -6.03549	SlogP: 5.02322	Reactive groups: 1

Topological Properties
Globularity: 0.00346009	Sterimol/B1: 1.969	Sterimol/B2: 2.37588	Sterimol/B3: 2.51199
Sterimol/B4: 9.43494	Sterimol/L: 18.4931

Surface and Volume Properties
Accessible surface: 611.026	Positive charged surface: 347.436	Negative charged surface: 263.591	Volume: 326.25
Hydrophobic surface: 559.357	Hydrophilic surface: 51.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.