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MMsINC code: MMs01330695

Type: Neutral
Formula: C₁₆H₁₄ClNO₆S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(OCC)=O)C(O)=O

InChI:

InChI=1/C16H14ClNO6S/c1-2-24-16(21)10-3-6-12(7-4-10)25(22,23)18-14-9-11(15(19)20)5-8-13(14)17/h3-9,18H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6503 kcal/mol

Physical Properties
Molecular Weight: 383.808 g/mol	logS: -4.45935	SlogP: 3.0157	Reactive groups: 0

Topological Properties
Globularity: 0.13223	Sterimol/B1: 4.10451	Sterimol/B2: 4.21062	Sterimol/B3: 4.91802
Sterimol/B4: 7.59342	Sterimol/L: 13.7217

Surface and Volume Properties
Accessible surface: 587.463	Positive charged surface: 290.426	Negative charged surface: 297.037	Volume: 315.875
Hydrophobic surface: 359.207	Hydrophilic surface: 228.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01330696
ENAMINE-ZINC03251062