MMsINC Database Search


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MMsINC code: MMs00581551

Type: Neutral
Formula: C₈H₈Cl₂OS

SMILES:

ClCc1cc(sc1CCl)C(=O)C

InChI:

InChI=1/C8H8Cl2OS/c1-5(11)7-2-6(3-9)8(4-10)12-7/h2H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4819 kcal/mol

Physical Properties
Molecular Weight: 223.123 g/mol	logS: -3.13442	SlogP: 3.9611	Reactive groups: 1

Topological Properties
Globularity: 0.0614483	Sterimol/B1: 2.50521	Sterimol/B2: 3.54338	Sterimol/B3: 3.55552
Sterimol/B4: 4.30009	Sterimol/L: 10.9342

Surface and Volume Properties
Accessible surface: 383.642	Positive charged surface: 155.716	Negative charged surface: 227.926	Volume: 183.25
Hydrophobic surface: 203.742	Hydrophilic surface: 179.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.