MMsINC Database Search


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MMsINC code: MMs00074097

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

S1(=O)(=O)Nc2c(cc(cc2)C)-c2c1cccc2

InChI:

InChI=1/C13H11NO2S/c1-9-6-7-12-11(8-9)10-4-2-3-5-13(10)17(15,16)14-12/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7951 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -4.30152	SlogP: 2.77622	Reactive groups: 0

Topological Properties
Globularity: 0.0315036	Sterimol/B1: 2.48956	Sterimol/B2: 3.31093	Sterimol/B3: 3.39617
Sterimol/B4: 6.17686	Sterimol/L: 12.2881

Surface and Volume Properties
Accessible surface: 424.344	Positive charged surface: 198.54	Negative charged surface: 215.45	Volume: 217.25
Hydrophobic surface: 327.522	Hydrophilic surface: 96.822

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.