MMsINC Database Search


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MMsINC code: MMs03545183

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

S1(=O)(=O)C(CC(=O)CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O3S/c18-15-11-16(13-7-3-1-4-8-13)21(19,20)17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6509 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.48154	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.131308	Sterimol/B1: 2.31888	Sterimol/B2: 3.3864	Sterimol/B3: 3.51219
Sterimol/B4: 6.80347	Sterimol/L: 14.9256

Surface and Volume Properties
Accessible surface: 504.32	Positive charged surface: 255.398	Negative charged surface: 248.921	Volume: 276.25
Hydrophobic surface: 419.911	Hydrophilic surface: 84.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.