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MMsINC code: MMs00494241

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1c2c(oc1C(=O)N)cccc2)c1ncccc1

InChI:

InChI=1/C16H13N3O3S/c17-16(21)15-14(10-5-1-2-6-11(10)22-15)19-12(20)9-23-13-7-3-4-8-18-13/h1-8H,9H2,(H2,17,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2642 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -5.3062	SlogP: 2.6575	Reactive groups: 0

Topological Properties
Globularity: 0.0104432	Sterimol/B1: 2.32937	Sterimol/B2: 2.47748	Sterimol/B3: 3.01952
Sterimol/B4: 9.04917	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 563.392	Positive charged surface: 343.89	Negative charged surface: 214.753	Volume: 290.5
Hydrophobic surface: 378.879	Hydrophilic surface: 184.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.