MMsINC Database Search


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MMsINC code: MMs00074096

Type: Neutral
Formula: C₁₂H₉NO₂S

SMILES:

S1(=O)(=O)Nc2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3143 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -3.8276	SlogP: 2.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0299989	Sterimol/B1: 2.49224	Sterimol/B2: 2.50886	Sterimol/B3: 3.36511
Sterimol/B4: 6.65773	Sterimol/L: 12.1669

Surface and Volume Properties
Accessible surface: 395.886	Positive charged surface: 172.302	Negative charged surface: 214.306	Volume: 199.125
Hydrophobic surface: 299.123	Hydrophilic surface: 96.763

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.