MMsINC Database Search


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MMsINC code: MMs02868978

Type: Neutral
Formula: C₁₅H₁₆O₄S

SMILES:

S(Oc1cccc(C)c1C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H16O4S/c1-11-5-4-6-15(12(11)2)19-20(16,17)14-9-7-13(18-3)8-10-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7694 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -4.16698	SlogP: 3.07974	Reactive groups: 0

Topological Properties
Globularity: 0.0638367	Sterimol/B1: 2.89407	Sterimol/B2: 3.26076	Sterimol/B3: 3.75877
Sterimol/B4: 6.73596	Sterimol/L: 14.4207

Surface and Volume Properties
Accessible surface: 488.707	Positive charged surface: 285.616	Negative charged surface: 203.09	Volume: 265.625
Hydrophobic surface: 418.759	Hydrophilic surface: 69.948

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.