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MMsINC code: MMs00516707

Type: Ionized
Formula: C₁₈H₁₆N₅O₃S-

SMILES:

S(CC(=O)NC(C(=O)[O-])(c1ccccc1)c1ccccc1)c1nnnn1C

InChI:

InChI=1/C18H17N5O3S/c1-23-17(20-21-22-23)27-12-15(24)19-18(16(25)26,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,19,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8979 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -4.81727	SlogP: 0.7828	Reactive groups: 0

Topological Properties
Globularity: 0.141367	Sterimol/B1: 3.51695	Sterimol/B2: 5.1314	Sterimol/B3: 5.16073
Sterimol/B4: 5.72979	Sterimol/L: 15.5392

Surface and Volume Properties
Accessible surface: 566.059	Positive charged surface: 273.748	Negative charged surface: 258.108	Volume: 343
Hydrophobic surface: 394.38	Hydrophilic surface: 171.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs00516706
CHEMBLOCK-ZINC01113285