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MMsINC code: MMs03024167

Type: Neutral
Formula: C₁₀H₁₄ClNO₄S₂

SMILES:

Clc1ccc(OCCNCCSS(O)(=O)=O)cc1

InChI:

InChI=1/C10H14ClNO4S2/c11-9-1-3-10(4-2-9)16-7-5-12-6-8-17-18(13,14)15/h1-4,12H,5-8H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0424 kcal/mol

Physical Properties
Molecular Weight: 311.81 g/mol	logS: -3.06084	SlogP: 1.2787	Reactive groups: 0

Topological Properties
Globularity: 0.0444158	Sterimol/B1: 2.79429	Sterimol/B2: 2.92235	Sterimol/B3: 3.9977
Sterimol/B4: 5.63348	Sterimol/L: 17.7769

Surface and Volume Properties
Accessible surface: 527.357	Positive charged surface: 263.436	Negative charged surface: 263.921	Volume: 253.375
Hydrophobic surface: 350.567	Hydrophilic surface: 176.79

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.