MMsINC Database Search


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

MMsINC code: MMs00204130

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C17H22N2O4S/c1-13(2)14-6-8-15(9-7-14)19(24(3,21)22)12-17(20)18-11-16-5-4-10-23-16/h4-10,13H,11-12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7403 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.49484	SlogP: 2.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0597123	Sterimol/B1: 2.14958	Sterimol/B2: 2.41075	Sterimol/B3: 4.82815
Sterimol/B4: 9.48873	Sterimol/L: 16.8261

Surface and Volume Properties
Accessible surface: 615.898	Positive charged surface: 353.721	Negative charged surface: 262.176	Volume: 325.625
Hydrophobic surface: 463.339	Hydrophilic surface: 152.559

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.