MMsINC Database Search


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

MMsINC code: MMs00175327

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C17H21N3O4S2/c1-25(21,22)18-15-7-9-17(10-8-15)26(23,24)20-13-11-19(12-14-20)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.928 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -3.00701	SlogP: 1.569	Reactive groups: 0

Topological Properties
Globularity: 0.125368	Sterimol/B1: 2.71337	Sterimol/B2: 4.41217	Sterimol/B3: 4.60339
Sterimol/B4: 6.22175	Sterimol/L: 16.441

Surface and Volume Properties
Accessible surface: 608.069	Positive charged surface: 345.62	Negative charged surface: 262.449	Volume: 343.125
Hydrophobic surface: 445.134	Hydrophilic surface: 162.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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.