MMsINC Database Search


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

MMsINC code: MMs01442183

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

s1cccc1CNC(=O)CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C17H21N3O4S2/c1-3-20(12-17(22)18-11-15-5-4-10-25-15)26(23,24)16-8-6-14(7-9-16)19-13(2)21/h4-10H,3,11-12H2,1-2H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9988 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -3.58224	SlogP: 2.2999	Reactive groups: 0

Topological Properties
Globularity: 0.0527243	Sterimol/B1: 2.16689	Sterimol/B2: 2.44265	Sterimol/B3: 5.77803
Sterimol/B4: 8.27777	Sterimol/L: 19.1097

Surface and Volume Properties
Accessible surface: 648.373	Positive charged surface: 358.395	Negative charged surface: 289.978	Volume: 352.125
Hydrophobic surface: 477.837	Hydrophilic surface: 170.536

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.