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MMsINC code: MMs02985105

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S=C1Nc2c(cccc2)C(=O)N1CCC(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H17N3O4S/c23-16(20-11-12-5-7-13(8-6-12)18(25)26)9-10-22-17(24)14-3-1-2-4-15(14)21-19(22)27/h1-8H,9-11H2,(H,20,23)(H,21,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2908 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.85866	SlogP: 2.5103	Reactive groups: 0

Topological Properties
Globularity: 0.0608299	Sterimol/B1: 2.30983	Sterimol/B2: 3.39417	Sterimol/B3: 4.2056
Sterimol/B4: 7.27587	Sterimol/L: 19.7733

Surface and Volume Properties
Accessible surface: 642.632	Positive charged surface: 350.989	Negative charged surface: 291.643	Volume: 339.75
Hydrophobic surface: 381.621	Hydrophilic surface: 261.011

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02985106
PUBCHEM-ZINC03043601