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MMsINC code: MMs01377806

Type: Ionized
Formula: C₁₇H₁₂N₃O₂S-

SMILES:

Sc1nc(cn1\N=C\c1ccc(cc1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H13N3O2S/c21-16(22)14-8-6-12(7-9-14)10-18-20-11-15(19-17(20)23)13-4-2-1-3-5-13/h1-11H,(H,19,23)(H,21,22)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2325 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -6.135	SlogP: 2.0845	Reactive groups: 0

Topological Properties
Globularity: 1.62981e-06	Sterimol/B1: 2.17616	Sterimol/B2: 2.19384	Sterimol/B3: 3.36551
Sterimol/B4: 7.13765	Sterimol/L: 18.6876

Surface and Volume Properties
Accessible surface: 560.84	Positive charged surface: 249.913	Negative charged surface: 310.927	Volume: 296.5
Hydrophobic surface: 354.292	Hydrophilic surface: 206.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01377805
ENAMINE-ZINC03332781