MMsINC Database Search


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MMsINC code: MMs00059834

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C10H15NO3S/c1-8(2)11-15(12,13)10-6-4-9(14-3)5-7-10/h4-8,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3748 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -1.92766	SlogP: 1.3819	Reactive groups: 0

Topological Properties
Globularity: 0.137071	Sterimol/B1: 2.56839	Sterimol/B2: 3.36778	Sterimol/B3: 4.42647
Sterimol/B4: 5.80754	Sterimol/L: 13.1962

Surface and Volume Properties
Accessible surface: 432.548	Positive charged surface: 273.018	Negative charged surface: 159.53	Volume: 211.25
Hydrophobic surface: 302.81	Hydrophilic surface: 129.738

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.