MMsINC Database Search


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MMsINC code: MMs00746913

Type: Neutral
Formula: C₁₅H₂₂ClNOS₂

SMILES:

Clc1ccc(cc1)CSCC(=O)NCCSC(C)(C)C

InChI:

InChI=1/C15H22ClNOS2/c1-15(2,3)20-9-8-17-14(18)11-19-10-12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2165 kcal/mol

Physical Properties
Molecular Weight: 331.932 g/mol	logS: -5.23069	SlogP: 4.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0303354	Sterimol/B1: 2.37649	Sterimol/B2: 2.44693	Sterimol/B3: 4.15018
Sterimol/B4: 4.87273	Sterimol/L: 21.6815

Surface and Volume Properties
Accessible surface: 624.031	Positive charged surface: 358.643	Negative charged surface: 265.388	Volume: 319.125
Hydrophobic surface: 460.448	Hydrophilic surface: 163.583

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.