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MMsINC code: MMs00675802

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₅S-

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O5S/c1-3-26-14-6-4-10(8-12(14)19)16(22)21-18(27)20-13-9-11(17(23)24)5-7-15(13)25-2/h4-9H,3H2,1-2H3,(H,23,24)(H2,20,21,22,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2289 kcal/mol

Physical Properties
Molecular Weight: 407.854 g/mol	logS: -6.21047	SlogP: 2.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0682889	Sterimol/B1: 3.47744	Sterimol/B2: 4.8406	Sterimol/B3: 5.76738
Sterimol/B4: 6.23302	Sterimol/L: 19.4211

Surface and Volume Properties
Accessible surface: 677.658	Positive charged surface: 355.404	Negative charged surface: 322.254	Volume: 353.75
Hydrophobic surface: 446.392	Hydrophilic surface: 231.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00675801
CHEMBRIDGE-ZINC01160180