MMsINC Database Search


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MMsINC code: MMs02167077

Type: Neutral
Formula: C₂₁H₂₂N₂OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)c2ccc(cc2)CCCCC)ncc1

InChI:

InChI=1/C21H22N2OS2/c1-2-3-4-6-16-8-10-17(11-9-16)19(24)15-26-21-22-13-12-18(23-21)20-7-5-14-25-20/h5,7-14H,2-4,6,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2047 kcal/mol

Physical Properties
Molecular Weight: 382.552 g/mol	logS: -8.56266	SlogP: 5.91277	Reactive groups: 0

Topological Properties
Globularity: 0.0175876	Sterimol/B1: 2.54589	Sterimol/B2: 3.07484	Sterimol/B3: 4.22346
Sterimol/B4: 6.29085	Sterimol/L: 24.0604

Surface and Volume Properties
Accessible surface: 690.922	Positive charged surface: 404.782	Negative charged surface: 286.14	Volume: 375.75
Hydrophobic surface: 573.95	Hydrophilic surface: 116.972

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.