MMsINC Database Search


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MMsINC code: MMs02001202

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2OS/c24-19(23-13-7-2-8-14-23)15-25-21-17-11-5-6-12-18(17)22-20(21)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.819 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.91209	SlogP: 4.9395	Reactive groups: 0

Topological Properties
Globularity: 0.124293	Sterimol/B1: 2.48931	Sterimol/B2: 4.02647	Sterimol/B3: 4.312
Sterimol/B4: 10.904	Sterimol/L: 15.1034

Surface and Volume Properties
Accessible surface: 624.331	Positive charged surface: 395.466	Negative charged surface: 224.508	Volume: 348.625
Hydrophobic surface: 551.568	Hydrophilic surface: 72.763

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