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MMsINC code: MMs03131886

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2Cl)C(=O)[O-])cc1C

InChI:

InChI=1/C17H14Cl2N2O4S/c1-9-6-11(3-5-12(9)18)25-8-15(22)21-17(26)20-14-7-10(16(23)24)2-4-13(14)19/h2-7H,8H2,1H3,(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)=76.0431 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -6.75408	SlogP: 2.55732	Reactive groups: 0

Topological Properties
Globularity: 0.0280761	Sterimol/B1: 3.47635	Sterimol/B2: 3.76794	Sterimol/B3: 3.82337
Sterimol/B4: 5.8036	Sterimol/L: 20.0584

Surface and Volume Properties
Accessible surface: 660.195	Positive charged surface: 263.017	Negative charged surface: 397.178	Volume: 343.75
Hydrophobic surface: 445	Hydrophilic surface: 215.195

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:

MMs03131885
PUBCHEM-ZINC04546549