MMsINC Database Search


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

MMsINC code: MMs02949708

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)N1CCCCC1

InChI:

InChI=1/C16H24N2O3S/c1-2-17-22(20,21)15-9-6-14(7-10-15)8-11-16(19)18-12-4-3-5-13-18/h6-7,9-10,17H,2-5,8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.82052 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.28775	SlogP: 1.92987	Reactive groups: 0

Topological Properties
Globularity: 0.0426224	Sterimol/B1: 3.04202	Sterimol/B2: 3.49605	Sterimol/B3: 3.68193
Sterimol/B4: 5.68274	Sterimol/L: 18.6355

Surface and Volume Properties
Accessible surface: 587.753	Positive charged surface: 396.983	Negative charged surface: 190.77	Volume: 309.375
Hydrophobic surface: 452.949	Hydrophilic surface: 134.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.