MMsINC Database Search


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MMsINC code: MMs02635112

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(CC)c1cc(O)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H15NO4S/c1-2-21(19,20)12-8-9-13(14(17)10-12)16-15(18)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8241 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.46082	SlogP: 2.4381	Reactive groups: 0

Topological Properties
Globularity: 0.0337577	Sterimol/B1: 2.49042	Sterimol/B2: 3.47051	Sterimol/B3: 4.24329
Sterimol/B4: 4.77351	Sterimol/L: 17.5355

Surface and Volume Properties
Accessible surface: 530.634	Positive charged surface: 283.885	Negative charged surface: 246.749	Volume: 273.5
Hydrophobic surface: 369.963	Hydrophilic surface: 160.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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.