MMsINC Database Search


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

MMsINC code: MMs01604921

Type: Neutral
Formula: C₁₆H₂₀N₃O₃S₂+

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C16H19N3O3S2/c1-19-14(12-5-3-2-4-6-12)9-17-16(19)23-10-15(20)18-13-7-8-24(21,22)11-13/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7989 kcal/mol

Physical Properties
Molecular Weight: 366.486 g/mol	logS: -4.51139	SlogP: 1.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0403211	Sterimol/B1: 2.13295	Sterimol/B2: 3.51724	Sterimol/B3: 3.87011
Sterimol/B4: 5.97504	Sterimol/L: 19.8

Surface and Volume Properties
Accessible surface: 614.273	Positive charged surface: 384.259	Negative charged surface: 230.014	Volume: 327.375
Hydrophobic surface: 395.847	Hydrophilic surface: 218.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01604922
ENAMINE-ZINC05263825