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MMsINC code: MMs02032970

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccccc2)C(=O)N(Cc2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C17H14N2O4S/c20-15-14(18-13-4-2-1-3-5-13)24-17(23)19(15)10-11-6-8-12(9-7-11)16(21)22/h1-9,14,18H,10H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3644 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.44994	SlogP: 3.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0770315	Sterimol/B1: 3.39363	Sterimol/B2: 3.62995	Sterimol/B3: 4.35055
Sterimol/B4: 4.97677	Sterimol/L: 17.738

Surface and Volume Properties
Accessible surface: 557.369	Positive charged surface: 296.604	Negative charged surface: 260.765	Volume: 301.375
Hydrophobic surface: 339.863	Hydrophilic surface: 217.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02032971
IFLAB-ZINC04271887