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MMsINC code: MMs03145941

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S

SMILES:

S1\C(=C/c2ccncc2)\C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C17H13N3O3S/c21-15(19-13-4-2-1-3-5-13)11-20-16(22)14(24-17(20)23)10-12-6-8-18-9-7-12/h1-10H,11H2,(H,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4944 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.72296	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.114623	Sterimol/B1: 2.93916	Sterimol/B2: 3.35495	Sterimol/B3: 4.98767
Sterimol/B4: 6.98372	Sterimol/L: 15.3471

Surface and Volume Properties
Accessible surface: 566.512	Positive charged surface: 324.578	Negative charged surface: 241.933	Volume: 299.625
Hydrophobic surface: 403.324	Hydrophilic surface: 163.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.