MMsINC Database Search


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

MMsINC code: MMs01685940

Type: Neutral
Formula: C₁₉H₂₀N₃O₃S₂+

SMILES:

S(CC(=O)c1cc2CCN(S(=O)(=O)C)c2cc1)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C19H19N3O3S2/c1-12-3-5-15-16(9-12)21-19(20-15)26-11-18(23)14-4-6-17-13(10-14)7-8-22(17)27(2,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6039 kcal/mol

Physical Properties
Molecular Weight: 402.519 g/mol	logS: -6.07393	SlogP: 2.58749	Reactive groups: 0

Topological Properties
Globularity: 0.0254556	Sterimol/B1: 2.37142	Sterimol/B2: 3.45074	Sterimol/B3: 4.31257
Sterimol/B4: 6.18762	Sterimol/L: 20.1271

Surface and Volume Properties
Accessible surface: 659.952	Positive charged surface: 385.78	Negative charged surface: 274.172	Volume: 359.625
Hydrophobic surface: 453.728	Hydrophilic surface: 206.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01685941
ENAMINE-ZINC06609181