MMsINC Database Search


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MMsINC code: MMs00114850

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(NC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C10H15NO2S/c1-7-5-8(2)10(9(3)6-7)14(12,13)11-4/h5-6,11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2661 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -2.01772	SlogP: 1.51996	Reactive groups: 0

Topological Properties
Globularity: 0.160608	Sterimol/B1: 3.19296	Sterimol/B2: 3.93817	Sterimol/B3: 4.13038
Sterimol/B4: 5.30601	Sterimol/L: 10.9044

Surface and Volume Properties
Accessible surface: 396.363	Positive charged surface: 251.34	Negative charged surface: 145.023	Volume: 202.625
Hydrophobic surface: 324.185	Hydrophilic surface: 72.178

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.