MMsINC Database Search


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MMsINC code: MMs01409230

Type: Neutral
Formula: C₁₇H₁₇ClO₅S

SMILES:

Clc1ccc(S(=O)(=O)C)cc1C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C17H17ClO5S/c1-12-4-3-5-13(10-12)22-8-9-23-17(19)15-11-14(24(2,20)21)6-7-16(15)18/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3806 kcal/mol

Physical Properties
Molecular Weight: 368.837 g/mol	logS: -4.96023	SlogP: 3.28772	Reactive groups: 0

Topological Properties
Globularity: 0.094657	Sterimol/B1: 2.48747	Sterimol/B2: 3.36373	Sterimol/B3: 5.58191
Sterimol/B4: 7.47718	Sterimol/L: 15.7959

Surface and Volume Properties
Accessible surface: 627.921	Positive charged surface: 327.022	Negative charged surface: 300.898	Volume: 321.625
Hydrophobic surface: 529.436	Hydrophilic surface: 98.485

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.