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MMsINC code: MMs00750482

Type: Ionized
Formula: C₁₇H₁₁Cl₂N₂O₃S-

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC(=S)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12Cl2N2O3S/c18-12-5-1-10(14(19)9-12)4-8-15(22)21-17(25)20-13-6-2-11(3-7-13)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25)/p-1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7812 kcal/mol

Physical Properties
Molecular Weight: 394.258 g/mol	logS: -7.02261	SlogP: 2.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0374312	Sterimol/B1: 2.64085	Sterimol/B2: 4.73633	Sterimol/B3: 4.81092
Sterimol/B4: 5.10564	Sterimol/L: 20.8142

Surface and Volume Properties
Accessible surface: 630.823	Positive charged surface: 226.018	Negative charged surface: 404.806	Volume: 330.5
Hydrophobic surface: 414.705	Hydrophilic surface: 216.118

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

MMs00750481
CHEMBRIDGE-ZINC03002094