MMsINC Database Search


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MMsINC code: MMs02346477

Type: Neutral
Formula: C₁₀H₁₃ClO₂S

SMILES:

ClCCCS(=O)(=O)Cc1ccccc1

InChI:

InChI=1/C10H13ClO2S/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2342 kcal/mol

Physical Properties
Molecular Weight: 232.731 g/mol	logS: -2.43666	SlogP: 2.4967	Reactive groups: 1

Topological Properties
Globularity: 0.0630741	Sterimol/B1: 2.76829	Sterimol/B2: 3.52917	Sterimol/B3: 3.61747
Sterimol/B4: 3.61796	Sterimol/L: 15.1121

Surface and Volume Properties
Accessible surface: 439.972	Positive charged surface: 224.161	Negative charged surface: 215.811	Volume: 208.375
Hydrophobic surface: 316.088	Hydrophilic surface: 123.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.