MMsINC Database Search


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MMsINC code: MMs02555082

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3247 kcal/mol

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

Topological Properties
Globularity: 0.0730216	Sterimol/B1: 2.41237	Sterimol/B2: 3.69301	Sterimol/B3: 5.53002
Sterimol/B4: 6.93992	Sterimol/L: 15.1273

Surface and Volume Properties
Accessible surface: 560.005	Positive charged surface: 386.175	Negative charged surface: 173.83	Volume: 301.125
Hydrophobic surface: 432.068	Hydrophilic surface: 127.937

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.