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MMsINC code: MMs00438725

Type: Ionized
Formula: C₁₈H₁₁ClNO₅S-

SMILES:

Clc1cc(ccc1OCc1ccc(cc1)C(=O)[O-])\C=C\1/SC(=O)NC/1=O

InChI:

InChI=1/C18H12ClNO5S/c19-13-7-11(8-15-16(21)20-18(24)26-15)3-6-14(13)25-9-10-1-4-12(5-2-10)17(22)23/h1-8H,9H2,(H,22,23)(H,20,21,24)/p-1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1902 kcal/mol

Physical Properties
Molecular Weight: 388.807 g/mol	logS: -5.87308	SlogP: 2.8728	Reactive groups: 0

Topological Properties
Globularity: 0.0188362	Sterimol/B1: 2.67703	Sterimol/B2: 3.37901	Sterimol/B3: 4.23209
Sterimol/B4: 4.82702	Sterimol/L: 20.2605

Surface and Volume Properties
Accessible surface: 609.507	Positive charged surface: 252.139	Negative charged surface: 357.368	Volume: 325.375
Hydrophobic surface: 344.809	Hydrophilic surface: 264.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00438724
ASINEX-ZINC05027310