MMsINC Database Search


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MMsINC code: MMs02217439

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S(=O)(=O)(NCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H13NO2S/c1-2-13-16(14,15)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8796 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.42795	SlogP: 2.138	Reactive groups: 0

Topological Properties
Globularity: 0.107094	Sterimol/B1: 2.36749	Sterimol/B2: 2.94094	Sterimol/B3: 5.30576
Sterimol/B4: 5.5112	Sterimol/L: 13.3402

Surface and Volume Properties
Accessible surface: 441.445	Positive charged surface: 233.158	Negative charged surface: 197.463	Volume: 219.125
Hydrophobic surface: 335.354	Hydrophilic surface: 106.091

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.