MMsINC Database Search


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MMsINC code: MMs00837149

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

S(=O)(=O)(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C12H11NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5387 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -3.07031	SlogP: 2.1016	Reactive groups: 0

Topological Properties
Globularity: 0.146467	Sterimol/B1: 2.21635	Sterimol/B2: 3.62301	Sterimol/B3: 3.62377
Sterimol/B4: 5.5363	Sterimol/L: 12.6807

Surface and Volume Properties
Accessible surface: 425.923	Positive charged surface: 211.871	Negative charged surface: 214.052	Volume: 212.25
Hydrophobic surface: 308.462	Hydrophilic surface: 117.461

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.