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MMsINC code: MMs00775954

Type: Ionized
Formula: C₁₆H₁₃ClNO₄S-

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4S/c17-11-3-1-10(2-4-11)8-23-9-15(20)18-14-6-5-12(19)7-13(14)16(21)22/h1-7,19H,8-9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2901 kcal/mol

Physical Properties
Molecular Weight: 350.802 g/mol	logS: -4.94894	SlogP: 2.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0575834	Sterimol/B1: 3.92784	Sterimol/B2: 3.96861	Sterimol/B3: 3.98557
Sterimol/B4: 5.33412	Sterimol/L: 18.8631

Surface and Volume Properties
Accessible surface: 581.593	Positive charged surface: 261.983	Negative charged surface: 319.609	Volume: 300.375
Hydrophobic surface: 385.77	Hydrophilic surface: 195.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00775953
CHEMBRIDGE-ZINC04675631