MMsINC Database Search


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MMsINC code: MMs02159418

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₄S

SMILES:

Clc1cc(S(Oc2ccc(OCc3ccccc3)cc2)(=O)=O)cc(Cl)c1

InChI:

InChI=1/C19H14Cl2O4S/c20-15-10-16(21)12-19(11-15)26(22,23)25-18-8-6-17(7-9-18)24-13-14-4-2-1-3-5-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3712 kcal/mol

Physical Properties
Molecular Weight: 409.289 g/mol	logS: -6.76907	SlogP: 5.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0589924	Sterimol/B1: 3.40772	Sterimol/B2: 3.91524	Sterimol/B3: 4.69569
Sterimol/B4: 5.91941	Sterimol/L: 18.0947

Surface and Volume Properties
Accessible surface: 625.089	Positive charged surface: 244.098	Negative charged surface: 380.991	Volume: 342.875
Hydrophobic surface: 543.93	Hydrophilic surface: 81.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.