MMsINC Database Search


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MMsINC code: MMs02652198

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

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

InChI:

InChI=1/C15H22N2O5S/c1-10(2)13(15(19)22-5)16-14(18)11-6-8-12(9-7-11)23(20,21)17(3)4/h6-10,13H,1-5H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.635 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.58349	SlogP: 0.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0469315	Sterimol/B1: 3.45971	Sterimol/B2: 3.67534	Sterimol/B3: 3.96072
Sterimol/B4: 6.0818	Sterimol/L: 16.7887

Surface and Volume Properties
Accessible surface: 584.44	Positive charged surface: 405.177	Negative charged surface: 179.264	Volume: 314.75
Hydrophobic surface: 437.701	Hydrophilic surface: 146.739

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.