MMsINC Database Search


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MMsINC code: MMs02555081

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCC(=O)N1CCCCC1C)c1cc(OC)ccc1

InChI:

InChI=1/C15H22N2O4S/c1-12-6-3-4-9-17(12)15(18)11-16-22(19,20)14-8-5-7-13(10-14)21-2/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2201 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.42118	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0873366	Sterimol/B1: 3.15558	Sterimol/B2: 4.18842	Sterimol/B3: 4.97973
Sterimol/B4: 6.70839	Sterimol/L: 14.4565

Surface and Volume Properties
Accessible surface: 561.335	Positive charged surface: 383.096	Negative charged surface: 178.239	Volume: 300.875
Hydrophobic surface: 429.842	Hydrophilic surface: 131.493

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.