MMsINC Database Search


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MMsINC code: MMs02318098

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NCC(CC)(C)C)c1ccccc1

InChI:

InChI=1/C12H19NO2S/c1-4-12(2,3)10-13-16(14,15)11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0286 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.6706	SlogP: 2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.137756	Sterimol/B1: 2.6763	Sterimol/B2: 3.27435	Sterimol/B3: 4.39965
Sterimol/B4: 6.03509	Sterimol/L: 13.0282

Surface and Volume Properties
Accessible surface: 458.386	Positive charged surface: 259.765	Negative charged surface: 198.621	Volume: 238
Hydrophobic surface: 337.191	Hydrophilic surface: 121.195

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.