MMsINC Database Search


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MMsINC code: MMs02673629

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

S(=O)(=O)(c1cc(N)ccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2864 kcal/mol

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

Topological Properties
Globularity: 0.138961	Sterimol/B1: 2.15068	Sterimol/B2: 3.54584	Sterimol/B3: 4.63465
Sterimol/B4: 5.4311	Sterimol/L: 11.9731

Surface and Volume Properties
Accessible surface: 425.378	Positive charged surface: 213.174	Negative charged surface: 212.204	Volume: 214
Hydrophobic surface: 306.574	Hydrophilic surface: 118.804

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.