MMsINC Database Search


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

MMsINC code: MMs01629647

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S₂

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C18H19N3O3S2/c1-12-18(14-6-4-5-7-15(14)20-12)16(22)11-25-17-9-8-13(10-19-17)26(23,24)21(2)3/h4-10,20H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0171 kcal/mol

Physical Properties
Molecular Weight: 389.5 g/mol	logS: -4.0755	SlogP: 3.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0766877	Sterimol/B1: 2.08358	Sterimol/B2: 2.99892	Sterimol/B3: 5.42684
Sterimol/B4: 7.95532	Sterimol/L: 17.3678

Surface and Volume Properties
Accessible surface: 646.622	Positive charged surface: 389.309	Negative charged surface: 252.494	Volume: 350.75
Hydrophobic surface: 490.29	Hydrophilic surface: 156.332

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.