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MMsINC code: MMs03475832

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)cc(C(=O)[O-])c1NC(=S)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-11-5-3-4-9(6-11)15(22)21-17(26)20-14-12(16(23)24)7-10(18)8-13(14)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9029 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -6.89438	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0457174	Sterimol/B1: 3.15032	Sterimol/B2: 4.44201	Sterimol/B3: 4.7721
Sterimol/B4: 4.92981	Sterimol/L: 20.7686

Surface and Volume Properties
Accessible surface: 639.993	Positive charged surface: 266.358	Negative charged surface: 373.635	Volume: 341.375
Hydrophobic surface: 436.456	Hydrophilic surface: 203.537

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

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Parent related molecule:

MMs03475831
PUBCHEM-ZINC05980543