MMsINC Database Search


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MMsINC code: MMs01395092

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCCOC(C)C

InChI:

InChI=1/C15H24N2O4S/c1-12(2)21-11-5-10-16-15(18)13-6-8-14(9-7-13)22(19,20)17(3)4/h6-9,12H,5,10-11H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5567 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.4434	SlogP: 1.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0363638	Sterimol/B1: 2.93892	Sterimol/B2: 3.16945	Sterimol/B3: 4.54866
Sterimol/B4: 5.64179	Sterimol/L: 19.6436

Surface and Volume Properties
Accessible surface: 620.216	Positive charged surface: 433.594	Negative charged surface: 186.622	Volume: 317
Hydrophobic surface: 470.86	Hydrophilic surface: 149.356

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.