MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03836708

Type: Neutral
Formula: C₁₆H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCC(=O)NC(CCCC)C(OC)=O)c1ccc(cc1)C#N

InChI:

InChI=1/C16H21N3O5S/c1-3-4-5-14(16(21)24-2)19-15(20)11-18-25(22,23)13-8-6-12(10-17)7-9-13/h6-9,14,18H,3-5,11H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5487 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.71395	SlogP: 0.684584	Reactive groups: 0

Topological Properties
Globularity: 0.105359	Sterimol/B1: 2.0278	Sterimol/B2: 5.03134	Sterimol/B3: 5.34417
Sterimol/B4: 9.91443	Sterimol/L: 16.8715

Surface and Volume Properties
Accessible surface: 653.355	Positive charged surface: 403.776	Negative charged surface: 249.578	Volume: 331.625
Hydrophobic surface: 396.568	Hydrophilic surface: 256.787

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.