MMsINC Database Search


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

MMsINC code: MMs03460673

Type: Ionized
Formula: C₁₃H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C13H17N3O2S/c1-16(2)10-9-15-19(17,18)12-7-3-5-11-6-4-8-14-13(11)12/h3-8,15H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5728 kcal/mol

Physical Properties
Molecular Weight: 280.372 g/mol	logS: -1.6849	SlogP: -0.3424	Reactive groups: 0

Topological Properties
Globularity: 0.112448	Sterimol/B1: 3.46521	Sterimol/B2: 4.515	Sterimol/B3: 5.39853
Sterimol/B4: 5.46186	Sterimol/L: 13.2869

Surface and Volume Properties
Accessible surface: 495.156	Positive charged surface: 342.934	Negative charged surface: 147.579	Volume: 265.5
Hydrophobic surface: 348.032	Hydrophilic surface: 147.124

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

Parent related molecule:

MMs03460672
PUBCHEM-ZINC05957888