MMsINC Database Search


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MMsINC code: MMs01771917

Type: Neutral
Formula: C₁₂H₁₁ClO₂S

SMILES:

ClCCS(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H11ClO2S/c13-7-8-16(14,15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1253 kcal/mol

Physical Properties
Molecular Weight: 254.737 g/mol	logS: -4.16873	SlogP: 2.8523	Reactive groups: 1

Topological Properties
Globularity: 0.0611047	Sterimol/B1: 3.65606	Sterimol/B2: 3.94617	Sterimol/B3: 4.02002
Sterimol/B4: 4.43817	Sterimol/L: 14.23

Surface and Volume Properties
Accessible surface: 449.363	Positive charged surface: 189.999	Negative charged surface: 248.293	Volume: 220.75
Hydrophobic surface: 321.569	Hydrophilic surface: 127.794

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.