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MMsINC code: MMs03077951

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C15H14ClNO4S/c1-11-6-8-12(9-7-11)22(20,21)17(10-15(18)19)14-5-3-2-4-13(14)16/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3451 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.32635	SlogP: 2.92832	Reactive groups: 0

Topological Properties
Globularity: 0.092678	Sterimol/B1: 2.89742	Sterimol/B2: 4.70019	Sterimol/B3: 5.00484
Sterimol/B4: 5.78245	Sterimol/L: 13.7194

Surface and Volume Properties
Accessible surface: 509.433	Positive charged surface: 260.653	Negative charged surface: 248.78	Volume: 285.875
Hydrophobic surface: 371.73	Hydrophilic surface: 137.703

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

MMs03077952
PUBCHEM-ZINC03855930