MMsINC Database Search


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MMsINC code: MMs03170024

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC)c1ccc(OCC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-3-21-13-6-8-14(9-7-13)22(19,20)17-10-4-5-12(11-17)15(18)16-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6817 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.15746	SlogP: 1.232	Reactive groups: 0

Topological Properties
Globularity: 0.133906	Sterimol/B1: 3.5149	Sterimol/B2: 3.80143	Sterimol/B3: 5.12735
Sterimol/B4: 7.50506	Sterimol/L: 15.8711

Surface and Volume Properties
Accessible surface: 565.681	Positive charged surface: 396.498	Negative charged surface: 169.183	Volume: 302.5
Hydrophobic surface: 432.673	Hydrophilic surface: 133.008

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.