MMsINC Database Search


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MMsINC code: MMs03343728

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

s1cccc1C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C15H15NO4S/c1-20-15(19)12(9-10-4-6-11(17)7-5-10)16-14(18)13-3-2-8-21-13/h2-8,12,17H,9H2,1H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0738 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.21327	SlogP: 1.96777	Reactive groups: 0

Topological Properties
Globularity: 0.133621	Sterimol/B1: 2.21701	Sterimol/B2: 3.40896	Sterimol/B3: 3.62773
Sterimol/B4: 10.9769	Sterimol/L: 12.7649

Surface and Volume Properties
Accessible surface: 540.501	Positive charged surface: 306.135	Negative charged surface: 234.366	Volume: 278.25
Hydrophobic surface: 426.195	Hydrophilic surface: 114.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.