MMsINC Database Search


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MMsINC code: MMs00179398

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)(C)C

InChI:

InChI=1/C20H22N2O2S/c1-20(2,3)19(24)16-12-22(17-9-5-4-8-15(16)17)13-18(23)21-11-14-7-6-10-25-14/h4-10,12H,11,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8694 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.23351	SlogP: 4.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0508186	Sterimol/B1: 2.97939	Sterimol/B2: 3.0563	Sterimol/B3: 3.97465
Sterimol/B4: 8.65414	Sterimol/L: 17.5552

Surface and Volume Properties
Accessible surface: 636.744	Positive charged surface: 350.949	Negative charged surface: 279.538	Volume: 347.375
Hydrophobic surface: 513.667	Hydrophilic surface: 123.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.