MMsINC Database Search


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

MMsINC code: MMs01673954

Type: Ionized
Formula: C₁₆H₁₈N₃OS₂+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)c1cc2scnc2cc1

InChI:

InChI=1/C16H17N3OS2/c1-19(2)13(14-4-3-7-21-14)9-17-16(20)11-5-6-12-15(8-11)22-10-18-12/h3-8,10,13H,9H2,1-2H3,(H,17,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.005 kcal/mol

Physical Properties
Molecular Weight: 332.472 g/mol	logS: -3.66419	SlogP: 2.0689	Reactive groups: 0

Topological Properties
Globularity: 0.0700408	Sterimol/B1: 2.18103	Sterimol/B2: 2.81382	Sterimol/B3: 5.20285
Sterimol/B4: 5.97012	Sterimol/L: 17.9106

Surface and Volume Properties
Accessible surface: 566.467	Positive charged surface: 357.868	Negative charged surface: 208.599	Volume: 312.125
Hydrophobic surface: 446.395	Hydrophilic surface: 120.072

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

Parent related molecule:

MMs01673953
ENAMINE-ZINC06559450