MMsINC Database Search


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MMsINC code: MMs03154909

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)N(CC)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0901 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.64866	SlogP: 1.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0919951	Sterimol/B1: 2.13645	Sterimol/B2: 2.96755	Sterimol/B3: 6.01427
Sterimol/B4: 6.36892	Sterimol/L: 16.9556

Surface and Volume Properties
Accessible surface: 592.755	Positive charged surface: 370.185	Negative charged surface: 222.57	Volume: 313.375
Hydrophobic surface: 393.71	Hydrophilic surface: 199.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.