MMsINC Database Search


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MMsINC code: MMs03644647

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-11(15(18)16-12-5-3-4-6-12)17-22(19,20)14-9-7-13(21-2)8-10-14/h7-12,17H,3-6H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3468 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.72894	SlogP: 1.4208	Reactive groups: 0

Topological Properties
Globularity: 0.128134	Sterimol/B1: 2.14871	Sterimol/B2: 2.42987	Sterimol/B3: 5.26231
Sterimol/B4: 8.77833	Sterimol/L: 13.5049

Surface and Volume Properties
Accessible surface: 573.198	Positive charged surface: 377.812	Negative charged surface: 195.386	Volume: 301.625
Hydrophobic surface: 439.5	Hydrophilic surface: 133.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.