MMsINC Database Search


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MMsINC code: MMs02226402

Type: Neutral
Formula: C₂₀H₂₁ClOS

SMILES:

Clc1ccc(OCC#CCSc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C20H21ClOS/c1-20(2,3)16-6-12-19(13-7-16)23-15-5-4-14-22-18-10-8-17(21)9-11-18/h6-13H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0178 kcal/mol

Physical Properties
Molecular Weight: 344.906 g/mol	logS: -7.93311	SlogP: 5.81201	Reactive groups: 0

Topological Properties
Globularity: 0.0145004	Sterimol/B1: 2.3752	Sterimol/B2: 4.22849	Sterimol/B3: 4.24747
Sterimol/B4: 4.87403	Sterimol/L: 22.5677

Surface and Volume Properties
Accessible surface: 649.357	Positive charged surface: 330.408	Negative charged surface: 318.949	Volume: 347.75
Hydrophobic surface: 504.836	Hydrophilic surface: 144.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.