MMsINC Database Search


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

MMsINC code: MMs00801895

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-5-2-8(6-12(13)18)14(21)20-16(25)19-9-3-4-11(17)10(7-9)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5742 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -6.56717	SlogP: 2.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0373459	Sterimol/B1: 2.60203	Sterimol/B2: 4.59728	Sterimol/B3: 4.88702
Sterimol/B4: 5.36861	Sterimol/L: 19.1861

Surface and Volume Properties
Accessible surface: 621.54	Positive charged surface: 256.933	Negative charged surface: 364.607	Volume: 327.75
Hydrophobic surface: 413.532	Hydrophilic surface: 208.008

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

search links for this molecule:

Parent related molecule:

MMs00801894
CHEMBRIDGE-ZINC04845468