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MMsINC code: MMs00675804

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₅S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O5S/c1-24-13-6-3-9(7-14(13)25-2)15(21)20-17(26)19-10-4-5-11(16(22)23)12(18)8-10/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2462 kcal/mol

Physical Properties
Molecular Weight: 393.827 g/mol	logS: -5.88326	SlogP: 1.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0269857	Sterimol/B1: 1.97025	Sterimol/B2: 3.29501	Sterimol/B3: 4.54749
Sterimol/B4: 7.55061	Sterimol/L: 18.7824

Surface and Volume Properties
Accessible surface: 640.676	Positive charged surface: 335.461	Negative charged surface: 305.215	Volume: 338
Hydrophobic surface: 424.049	Hydrophilic surface: 216.627

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

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Parent related molecule:

MMs00675803
CHEMBRIDGE-ZINC01160181