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MMsINC code: MMs01973684

Type: Neutral
Formula: C₁₈H₁₃NO₃S

SMILES:

s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)c1ccccc1

InChI:

InChI=1/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-15(18(21)22)14(11-23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6118 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -5.71566	SlogP: 4.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0253399	Sterimol/B1: 3.04732	Sterimol/B2: 3.1681	Sterimol/B3: 3.6234
Sterimol/B4: 5.19088	Sterimol/L: 17.5252

Surface and Volume Properties
Accessible surface: 550.069	Positive charged surface: 261.023	Negative charged surface: 289.046	Volume: 296.625
Hydrophobic surface: 440.067	Hydrophilic surface: 110.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01973685
IFLAB-ZINC00098583