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MMsINC code: MMs00793959

Type: Ionized
Formula: C₁₇H₁₂ClNO₅S-2

SMILES:

Clc1ccccc1CSCC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C17H14ClNO5S/c18-14-4-2-1-3-10(14)8-25-9-15(20)19-13-6-11(16(21)22)5-12(7-13)17(23)24/h1-7H,8-9H2,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2766 kcal/mol

Physical Properties
Molecular Weight: 377.804 g/mol	logS: -5.54074	SlogP: 1.2053	Reactive groups: 0

Topological Properties
Globularity: 0.0375246	Sterimol/B1: 2.67129	Sterimol/B2: 3.90227	Sterimol/B3: 4.08405
Sterimol/B4: 6.73924	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 613.18	Positive charged surface: 246.157	Negative charged surface: 367.023	Volume: 318.625
Hydrophobic surface: 358.284	Hydrophilic surface: 254.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00793958
CHEMBRIDGE-ZINC04825657