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MMsINC code: MMs03273817

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S1\C(=C\c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(CC#C)C1=O

InChI:

InChI=1/C17H12N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h1,3-6,8-9H,7,10H2,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3432 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -4.08307	SlogP: 2.66181	Reactive groups: 0

Topological Properties
Globularity: 0.0501692	Sterimol/B1: 2.43426	Sterimol/B2: 4.9093	Sterimol/B3: 5.58357
Sterimol/B4: 5.65948	Sterimol/L: 15.7515

Surface and Volume Properties
Accessible surface: 568.895	Positive charged surface: 259.257	Negative charged surface: 303.382	Volume: 298.25
Hydrophobic surface: 339.111	Hydrophilic surface: 229.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03273818
PUBCHEM-ZINC05454284