MMsINC Database Search


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MMsINC code: MMs00894372

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9355 kcal/mol

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

Topological Properties
Globularity: 0.0759555	Sterimol/B1: 2.56712	Sterimol/B2: 3.38133	Sterimol/B3: 6.68873
Sterimol/B4: 6.71635	Sterimol/L: 18.063

Surface and Volume Properties
Accessible surface: 615.511	Positive charged surface: 445.337	Negative charged surface: 170.174	Volume: 321.25
Hydrophobic surface: 470.299	Hydrophilic surface: 145.212

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.