MMsINC Database Search


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MMsINC code: MMs01684023

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(=O)Nc1ccc(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8264 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.60753	SlogP: 2.35642	Reactive groups: 0

Topological Properties
Globularity: 0.0250459	Sterimol/B1: 2.84021	Sterimol/B2: 2.88132	Sterimol/B3: 3.71095
Sterimol/B4: 5.87513	Sterimol/L: 16.3946

Surface and Volume Properties
Accessible surface: 536.261	Positive charged surface: 283.623	Negative charged surface: 252.639	Volume: 270.625
Hydrophobic surface: 388.913	Hydrophilic surface: 147.348

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.