MMsINC Database Search


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MMsINC code: MMs00075284

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S₂

SMILES:

s1c2c(nc1NS(=O)(=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C14H12N2O3S2/c1-19-10-6-8-11(9-7-10)21(17,18)16-14-15-12-4-2-3-5-13(12)20-14/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2845 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -4.38395	SlogP: 3.1057	Reactive groups: 0

Topological Properties
Globularity: 0.0870986	Sterimol/B1: 2.19547	Sterimol/B2: 3.01501	Sterimol/B3: 4.3981
Sterimol/B4: 8.65691	Sterimol/L: 13.7704

Surface and Volume Properties
Accessible surface: 511.218	Positive charged surface: 287.472	Negative charged surface: 223.747	Volume: 268.75
Hydrophobic surface: 379.593	Hydrophilic surface: 131.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.