MMsINC Database Search


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MMsINC code: MMs01418368

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1CO)c1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9688 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.13001	SlogP: 2.4487	Reactive groups: 0

Topological Properties
Globularity: 0.262572	Sterimol/B1: 3.65743	Sterimol/B2: 3.97718	Sterimol/B3: 5.71447
Sterimol/B4: 6.39629	Sterimol/L: 12.3266

Surface and Volume Properties
Accessible surface: 502.955	Positive charged surface: 275.166	Negative charged surface: 227.789	Volume: 271.875
Hydrophobic surface: 331.936	Hydrophilic surface: 171.019

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.