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MMsINC code: MMs03879999

Type: Neutral
Formula: C₂₀H₁₅N₃O₄S

SMILES:

S1C(C2=C3C(=NC2=O)C=CC=C3)=C(O)N(CC(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C20H15N3O4S/c1-11-6-2-4-8-13(11)21-15(24)10-23-19(26)17(28-20(23)27)16-12-7-3-5-9-14(12)22-18(16)25/h2-9,26H,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.406 kcal/mol

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -5.36415	SlogP: 3.23322	Reactive groups: 0

Topological Properties
Globularity: 0.0855882	Sterimol/B1: 2.06996	Sterimol/B2: 3.35568	Sterimol/B3: 5.42166
Sterimol/B4: 7.5492	Sterimol/L: 17.4356

Surface and Volume Properties
Accessible surface: 624.156	Positive charged surface: 316.499	Negative charged surface: 307.656	Volume: 344.625
Hydrophobic surface: 403.429	Hydrophilic surface: 220.727

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: no related molecules available.