MMsINC Database Search


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MMsINC code: MMs00894371

Type: Neutral
Formula: C₁₅H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCCCOC)c1ccc(OC)cc1

InChI:

InChI=1/C15H24N2O5S/c1-4-14(15(18)16-10-5-11-21-2)17-23(19,20)13-8-6-12(22-3)7-9-13/h6-9,14,17H,4-5,10-11H2,1-3H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8318 kcal/mol

Physical Properties
Molecular Weight: 344.432 g/mol	logS: -2.3192	SlogP: 0.9048	Reactive groups: 0

Topological Properties
Globularity: 0.109106	Sterimol/B1: 2.46023	Sterimol/B2: 2.53014	Sterimol/B3: 5.01613
Sterimol/B4: 11.7573	Sterimol/L: 15.5869

Surface and Volume Properties
Accessible surface: 618.508	Positive charged surface: 450.99	Negative charged surface: 167.519	Volume: 320.25
Hydrophobic surface: 480.897	Hydrophilic surface: 137.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.