MMsINC Database Search


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MMsINC code: MMs00846213

Type: Neutral
Formula: C₁₃H₂₁NO₄S

SMILES:

S(=O)(=O)(NC(CC)(C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H21NO4S/c1-6-13(2,3)14-19(15,16)10-7-8-11(17-4)12(9-10)18-5/h7-9,14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0953 kcal/mol

Physical Properties
Molecular Weight: 287.38 g/mol	logS: -2.50702	SlogP: 2.1707	Reactive groups: 0

Topological Properties
Globularity: 0.194581	Sterimol/B1: 2.17009	Sterimol/B2: 3.28235	Sterimol/B3: 6.13822
Sterimol/B4: 6.98085	Sterimol/L: 13.5029

Surface and Volume Properties
Accessible surface: 493.645	Positive charged surface: 346.305	Negative charged surface: 147.34	Volume: 266.125
Hydrophobic surface: 358.563	Hydrophilic surface: 135.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.