MMsINC Database Search


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MMsINC code: MMs00848867

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C12H19NO4S/c1-5-9(2)13-18(14,15)10-6-7-11(16-3)12(8-10)17-4/h6-9,13H,5H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8296 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -2.17981	SlogP: 1.7806	Reactive groups: 0

Topological Properties
Globularity: 0.132228	Sterimol/B1: 3.95057	Sterimol/B2: 4.06837	Sterimol/B3: 4.18459
Sterimol/B4: 5.70252	Sterimol/L: 14.8571

Surface and Volume Properties
Accessible surface: 485.659	Positive charged surface: 341.715	Negative charged surface: 143.944	Volume: 255.125
Hydrophobic surface: 359.275	Hydrophilic surface: 126.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.