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MMsINC code: MMs00039541

Type: Ionized
Formula: C₁₆H₁₆N₃O₂S+

SMILES:

s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3[NH3+])C2=O)cc1

InChI:

InChI=1/C16H15N3O2S/c17-12-3-5-19-14(12)15(20)18-13-2-1-9(7-11(13)16(19)21)10-4-6-22-8-10/h1-2,4,6-8,12,14H,3,5,17H2,(H,18,20)/p+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0521 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.87366	SlogP: 1.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0670453	Sterimol/B1: 2.74417	Sterimol/B2: 3.06005	Sterimol/B3: 3.96815
Sterimol/B4: 5.98119	Sterimol/L: 15.6497

Surface and Volume Properties
Accessible surface: 520.861	Positive charged surface: 312.326	Negative charged surface: 208.535	Volume: 285.875
Hydrophobic surface: 368.72	Hydrophilic surface: 152.141

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

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:

MMs00039540
ANALYTICONDISCOVERY-ZINC08296746