MMsINC Database Search


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MMsINC code: MMs03148704

Type: Neutral
Formula: C₁₅H₁₆O₄S

SMILES:

S(Oc1cc(ccc1C)C)(=O)(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.342 kcal/mol

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

Topological Properties
Globularity: 0.0957304	Sterimol/B1: 2.26893	Sterimol/B2: 2.46205	Sterimol/B3: 4.14454
Sterimol/B4: 8.661	Sterimol/L: 14.0006

Surface and Volume Properties
Accessible surface: 488.742	Positive charged surface: 284.766	Negative charged surface: 203.976	Volume: 267.375
Hydrophobic surface: 418.706	Hydrophilic surface: 70.036

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.