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MMsINC code: MMs00039528

Type: Ionized
Formula: C₁₆H₁₆N₃O₂S+

SMILES:

s1cccc1-c1cc2c(NC(=O)C3N(CCC3[NH3+])C2=O)cc1

InChI:

InChI=1/C16H15N3O2S/c17-11-5-6-19-14(11)15(20)18-12-4-3-9(8-10(12)16(19)21)13-2-1-7-22-13/h1-4,7-8,11,14H,5-6,17H2,(H,18,20)/p+1/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6434 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.84246	SlogP: 1.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0611917	Sterimol/B1: 2.66007	Sterimol/B2: 3.96238	Sterimol/B3: 4.16981
Sterimol/B4: 5.17294	Sterimol/L: 15.6455

Surface and Volume Properties
Accessible surface: 524.936	Positive charged surface: 320.58	Negative charged surface: 204.355	Volume: 284.375
Hydrophobic surface: 372.104	Hydrophilic surface: 152.832

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:

MMs00039527
ANALYTICONDISCOVERY-ZINC08296717