MMsINC Database Search


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MMsINC code: MMs01730940

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO2S/c18-20(19,14-9-2-1-3-10-14)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7744 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.9246	SlogP: 3.6406	Reactive groups: 0

Topological Properties
Globularity: 0.293285	Sterimol/B1: 2.4749	Sterimol/B2: 4.36967	Sterimol/B3: 5.40442
Sterimol/B4: 6.72961	Sterimol/L: 11.7595

Surface and Volume Properties
Accessible surface: 478.427	Positive charged surface: 228.139	Negative charged surface: 241.251	Volume: 260.375
Hydrophobic surface: 403.206	Hydrophilic surface: 75.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.