MMsINC Database Search


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MMsINC code: MMs02263422

Type: Neutral
Formula: C₁₁H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C11H15NO3S/c1-9(2)8-11(13)12-16(14,15)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.46632 kcal/mol

Physical Properties
Molecular Weight: 241.311 g/mol	logS: -3.04963	SlogP: 1.5376	Reactive groups: 0

Topological Properties
Globularity: 0.141566	Sterimol/B1: 2.89175	Sterimol/B2: 3.65285	Sterimol/B3: 4.89274
Sterimol/B4: 5.4169	Sterimol/L: 12.512

Surface and Volume Properties
Accessible surface: 450.805	Positive charged surface: 260.186	Negative charged surface: 190.619	Volume: 220.875
Hydrophobic surface: 315.65	Hydrophilic surface: 135.155

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.