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MMsINC code: MMs02346611

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(CCc1ccccc1)CCN(C)C

InChI:

InChI=1/C12H19NO2S/c1-13(2)9-11-16(14,15)10-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3011 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -1.42897	SlogP: 1.20547	Reactive groups: 0

Topological Properties
Globularity: 0.0593704	Sterimol/B1: 2.16982	Sterimol/B2: 3.01304	Sterimol/B3: 4.42581
Sterimol/B4: 5.68133	Sterimol/L: 15.9817

Surface and Volume Properties
Accessible surface: 485.519	Positive charged surface: 330.949	Negative charged surface: 154.57	Volume: 242.25
Hydrophobic surface: 424.753	Hydrophilic surface: 60.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02346612
NCID-ZINC01722061