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MMsINC code: MMs00675461

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC)ccc2)ccc1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-4-2-3-9(7-11)14(20)19-16(24)18-10-5-6-12(15(21)22)13(17)8-10/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9281 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.83288	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0298655	Sterimol/B1: 2.36061	Sterimol/B2: 4.33752	Sterimol/B3: 4.72467
Sterimol/B4: 5.14168	Sterimol/L: 19.4804

Surface and Volume Properties
Accessible surface: 594.56	Positive charged surface: 273.123	Negative charged surface: 321.438	Volume: 308.5
Hydrophobic surface: 382.567	Hydrophilic surface: 211.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00675460
CHEMBRIDGE-ZINC01159421