MMsINC Database Search


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MMsINC code: MMs03430901

Type: Neutral
Formula: C₉H₁₁ClOS₂

SMILES:

Clc1ccc(OCC(S)CS)cc1

InChI:

InChI=1/C9H11ClOS2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,12-13H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8983 kcal/mol

Physical Properties
Molecular Weight: 234.771 g/mol	logS: -4.14647	SlogP: 2.947	Reactive groups: 1

Topological Properties
Globularity: 0.081909	Sterimol/B1: 2.43125	Sterimol/B2: 3.27565	Sterimol/B3: 4.10046
Sterimol/B4: 4.85896	Sterimol/L: 14.5094

Surface and Volume Properties
Accessible surface: 433.153	Positive charged surface: 203.973	Negative charged surface: 229.18	Volume: 204.125
Hydrophobic surface: 337.102	Hydrophilic surface: 96.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.