MMsINC Database Search


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MMsINC code: MMs02524591

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C15H24N2O4S/c1-4-5-6-11-16-15(18)12(2)17-22(19,20)14-9-7-13(21-3)8-10-14/h7-10,12,17H,4-6,11H2,1-3H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6745 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -3.33244	SlogP: 1.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0343366	Sterimol/B1: 3.2699	Sterimol/B2: 4.1391	Sterimol/B3: 4.17906
Sterimol/B4: 6.51679	Sterimol/L: 18.7002

Surface and Volume Properties
Accessible surface: 603.059	Positive charged surface: 408.678	Negative charged surface: 194.381	Volume: 314.125
Hydrophobic surface: 433.533	Hydrophilic surface: 169.526

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.