MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00675350

Type: Ionized
Formula: C₁₅H₈Cl₃N₂O₃S-

SMILES:

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

InChI:

InChI=1/C15H9Cl3N2O3S/c16-7-1-3-9(11(17)5-7)13(21)20-15(24)19-8-2-4-10(14(22)23)12(18)6-8/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)=56.3519 kcal/mol

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

Topological Properties
Globularity: 0.0230613	Sterimol/B1: 3.31866	Sterimol/B2: 3.67601	Sterimol/B3: 3.89319
Sterimol/B4: 6.06671	Sterimol/L: 18.6536

Surface and Volume Properties
Accessible surface: 593.691	Positive charged surface: 172.524	Negative charged surface: 421.167	Volume: 315.5
Hydrophobic surface: 400.981	Hydrophilic surface: 192.71

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:

MMs00675349
CHEMBRIDGE-ZINC01159150