MMsINC Database Search


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MMsINC code: MMs02881927

Type: Neutral
Formula: C₁₇H₂₀ClNO₃S₂

SMILES:

Clc1ccccc1CSCCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H20ClNO3S2/c1-2-22-15-7-9-16(10-8-15)24(20,21)19-11-12-23-13-14-5-3-4-6-17(14)18/h3-10,19H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1793 kcal/mol

Physical Properties
Molecular Weight: 385.936 g/mol	logS: -5.09452	SlogP: 4.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0527556	Sterimol/B1: 2.33075	Sterimol/B2: 3.95883	Sterimol/B3: 4.45688
Sterimol/B4: 9.55223	Sterimol/L: 18.2569

Surface and Volume Properties
Accessible surface: 658.198	Positive charged surface: 360.328	Negative charged surface: 297.87	Volume: 342.875
Hydrophobic surface: 513.35	Hydrophilic surface: 144.848

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

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Ions/Tautomers related molecules: no related molecules available.