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MMsINC code: MMs00717299

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S₂

SMILES:

s1cccc1CC(=O)Nc1cc(ccc1NC(=O)Cc1sccc1)C(O)=O

InChI:

InChI=1/C19H16N2O4S2/c22-17(10-13-3-1-7-26-13)20-15-6-5-12(19(24)25)9-16(15)21-18(23)11-14-4-2-8-27-14/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.713 kcal/mol

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -5.03054	SlogP: 3.87014	Reactive groups: 0

Topological Properties
Globularity: 0.0414662	Sterimol/B1: 2.87342	Sterimol/B2: 2.88071	Sterimol/B3: 4.58576
Sterimol/B4: 9.04457	Sterimol/L: 19.588

Surface and Volume Properties
Accessible surface: 656.548	Positive charged surface: 341.499	Negative charged surface: 315.049	Volume: 350.5
Hydrophobic surface: 499.248	Hydrophilic surface: 157.3

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00717300
CHEMBRIDGE-ZINC02812029