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MMsINC code: MMs00577847

Type: Neutral
Formula: C₁₆H₁₂ClNO₅S

SMILES:

Clc1ccc(NC(=O)CSc2ccccc2C(O)=O)cc1C(O)=O

InChI:

InChI=1/C16H12ClNO5S/c17-12-6-5-9(7-11(12)16(22)23)18-14(19)8-24-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.76 kcal/mol

Physical Properties
Molecular Weight: 365.793 g/mol	logS: -5.0758	SlogP: 3.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0201317	Sterimol/B1: 2.36146	Sterimol/B2: 3.21894	Sterimol/B3: 3.28982
Sterimol/B4: 6.24442	Sterimol/L: 17.7564

Surface and Volume Properties
Accessible surface: 570.972	Positive charged surface: 293.133	Negative charged surface: 277.839	Volume: 300.875
Hydrophobic surface: 332.425	Hydrophilic surface: 238.547

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00577848
CHEMBLOCK-ZINC04769867