MMsINC Database Search


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MMsINC code: MMs00854683

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2C=CC(Oc2cc1)=O

InChI:

InChI=1/C16H13NO4S/c18-16-9-6-13-10-14(7-8-15(13)21-16)22(19,20)17-11-12-4-2-1-3-5-12/h1-10,17H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9435 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.37688	SlogP: 2.3637	Reactive groups: 0

Topological Properties
Globularity: 0.117754	Sterimol/B1: 3.19127	Sterimol/B2: 3.37738	Sterimol/B3: 4.78044
Sterimol/B4: 6.3738	Sterimol/L: 16.1885

Surface and Volume Properties
Accessible surface: 535.214	Positive charged surface: 259.707	Negative charged surface: 275.507	Volume: 276.125
Hydrophobic surface: 385.18	Hydrophilic surface: 150.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.