MMsINC Database Search


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MMsINC code: MMs00801364

Type: Ionized
Formula: C₁₅H₈Cl₃N₂O₃S-

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(C(=O)[O-])c(Cl)cc1

InChI:

InChI=1/C15H9Cl3N2O3S/c16-7-1-3-9(12(18)5-7)13(21)20-15(24)19-8-2-4-11(17)10(6-8)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6041 kcal/mol

Physical Properties
Molecular Weight: 402.665 g/mol	logS: -7.25108	SlogP: 3.1371	Reactive groups: 0

Topological Properties
Globularity: 0.0678978	Sterimol/B1: 3.7723	Sterimol/B2: 3.82441	Sterimol/B3: 5.24331
Sterimol/B4: 6.54057	Sterimol/L: 17.959

Surface and Volume Properties
Accessible surface: 598.296	Positive charged surface: 171.683	Negative charged surface: 426.614	Volume: 315
Hydrophobic surface: 401.954	Hydrophilic surface: 196.342

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

search links for this molecule:

Parent related molecule:

MMs00801363
CHEMBRIDGE-ZINC04845062