MMsINC Database Search


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MMsINC code: MMs00691795

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(CC(=O)c1ccc(cc1C)C)C=1NC(=O)CC(C=1C#N)c1occc1

InChI:

InChI=1/C20H18N2O3S/c1-12-5-6-14(13(2)8-12)17(23)11-26-20-16(10-21)15(9-19(24)22-20)18-4-3-7-25-18/h3-8,15H,9,11H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7034 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.30263	SlogP: 3.85122	Reactive groups: 0

Topological Properties
Globularity: 0.0221351	Sterimol/B1: 3.40948	Sterimol/B2: 3.42822	Sterimol/B3: 3.76832
Sterimol/B4: 6.19311	Sterimol/L: 19.6664

Surface and Volume Properties
Accessible surface: 622.498	Positive charged surface: 330.022	Negative charged surface: 292.477	Volume: 342.125
Hydrophobic surface: 450.648	Hydrophilic surface: 171.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.