MMsINC Database Search


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MMsINC code: MMs01027103

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NC(CC)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2OS/c1-4-14(3)21-20(23)18-19(16-7-5-6-8-17(16)22-18)24-15-11-9-13(2)10-12-15/h5-12,14,22H,4H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8425 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -6.1492	SlogP: 5.15582	Reactive groups: 0

Topological Properties
Globularity: 0.121658	Sterimol/B1: 3.83787	Sterimol/B2: 4.2521	Sterimol/B3: 5.36447
Sterimol/B4: 7.5394	Sterimol/L: 15.1572

Surface and Volume Properties
Accessible surface: 616.395	Positive charged surface: 365.234	Negative charged surface: 248.194	Volume: 340.25
Hydrophobic surface: 531.304	Hydrophilic surface: 85.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.