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MMsINC code: MMs02714959

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1nc(c2c(n1)cccc2)C(O)=O

InChI:

InChI=1/C19H17N3O3S/c1-11-7-8-14(12(2)9-11)20-16(23)10-26-19-21-15-6-4-3-5-13(15)17(22-19)18(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4968 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -6.5107	SlogP: 3.67564	Reactive groups: 0

Topological Properties
Globularity: 0.0116142	Sterimol/B1: 2.80397	Sterimol/B2: 2.90587	Sterimol/B3: 3.71113
Sterimol/B4: 6.30136	Sterimol/L: 19.9024

Surface and Volume Properties
Accessible surface: 627.045	Positive charged surface: 352.032	Negative charged surface: 269.927	Volume: 335.25
Hydrophobic surface: 428.754	Hydrophilic surface: 198.291

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02714960
PUBCHEM-ZINC00624728