MMsINC Database Search


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MMsINC code: MMs02368945

Type: Neutral
Formula: C₁₂H₁₇NO₃S

SMILES:

S(=O)(=O)(C(C)(C)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H17NO3S/c1-12(2,3)17(15,16)9-11(14)13-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7939 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -2.67977	SlogP: 1.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0574973	Sterimol/B1: 2.05112	Sterimol/B2: 3.58999	Sterimol/B3: 4.1518
Sterimol/B4: 4.98144	Sterimol/L: 15.1948

Surface and Volume Properties
Accessible surface: 473.2	Positive charged surface: 268.302	Negative charged surface: 204.898	Volume: 240.5
Hydrophobic surface: 330.303	Hydrophilic surface: 142.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.