MMsINC Database Search


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MMsINC code: MMs01397609

Type: Neutral
Formula: C₁₃H₁₂ClNO₂S₂

SMILES:

Clc1ccccc1S(=O)(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C13H12ClNO2S2/c1-18-11-6-4-5-10(9-11)15-19(16,17)13-8-3-2-7-12(13)14/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9383 kcal/mol

Physical Properties
Molecular Weight: 313.829 g/mol	logS: -4.80241	SlogP: 3.8627	Reactive groups: 0

Topological Properties
Globularity: 0.0872993	Sterimol/B1: 3.29981	Sterimol/B2: 3.76982	Sterimol/B3: 4.16244
Sterimol/B4: 5.5784	Sterimol/L: 14.2514

Surface and Volume Properties
Accessible surface: 488.485	Positive charged surface: 205.855	Negative charged surface: 282.629	Volume: 262.875
Hydrophobic surface: 369.249	Hydrophilic surface: 119.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.