MMsINC Database Search


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MMsINC code: MMs00085698

Type: Neutral
Formula: C₁₉H₁₆O₄S

SMILES:

S(=O)(=O)(C(CC(=O)c1ccccc1)c1occc1)c1ccccc1

InChI:

InChI=1/C19H16O4S/c20-17(15-8-3-1-4-9-15)14-19(18-12-7-13-23-18)24(21,22)16-10-5-2-6-11-16/h1-13,19H,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2911 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.02621	SlogP: 4.1631	Reactive groups: 0

Topological Properties
Globularity: 0.0574973	Sterimol/B1: 3.83392	Sterimol/B2: 3.99097	Sterimol/B3: 4.67053
Sterimol/B4: 5.91401	Sterimol/L: 16.4643

Surface and Volume Properties
Accessible surface: 562.6	Positive charged surface: 285.885	Negative charged surface: 276.715	Volume: 312.5
Hydrophobic surface: 495.579	Hydrophilic surface: 67.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.