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MMsINC code: MMs00104883

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H11NO3S/c15-12(8-11-2-1-7-18-11)14-10-5-3-9(4-6-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0876 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.19241	SlogP: 2.62747	Reactive groups: 0

Topological Properties
Globularity: 0.0404397	Sterimol/B1: 2.65	Sterimol/B2: 3.10595	Sterimol/B3: 3.99173
Sterimol/B4: 5.54426	Sterimol/L: 15.2702

Surface and Volume Properties
Accessible surface: 474.064	Positive charged surface: 251.431	Negative charged surface: 222.633	Volume: 231.5
Hydrophobic surface: 340.72	Hydrophilic surface: 133.344

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

MMs00104884
ASINEX-ZINC00272361