MMsINC Database Search


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

MMsINC code: MMs01724832

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5576 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.43469	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0732384	Sterimol/B1: 2.21964	Sterimol/B2: 3.56143	Sterimol/B3: 3.83034
Sterimol/B4: 8.7727	Sterimol/L: 15.1031

Surface and Volume Properties
Accessible surface: 554.268	Positive charged surface: 341.24	Negative charged surface: 213.028	Volume: 291.125
Hydrophobic surface: 395.549	Hydrophilic surface: 158.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.