MMsINC Database Search


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

MMsINC code: MMs03553231

Type: Neutral
Formula: C₁₅H₉ClN₂O₂S₃

SMILES:

Clc1ccccc1C(=O)NN1C(=O)/C(/SC1=S)=C/c1sccc1

InChI:

InChI=1/C15H9ClN2O2S3/c16-11-6-2-1-5-10(11)13(19)17-18-14(20)12(23-15(18)21)8-9-4-3-7-22-9/h1-8H,(H,17,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.633 kcal/mol

Physical Properties
Molecular Weight: 380.9 g/mol	logS: -6.8313	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0731033	Sterimol/B1: 2.46396	Sterimol/B2: 3.87107	Sterimol/B3: 6.14667
Sterimol/B4: 7.4884	Sterimol/L: 15.3267

Surface and Volume Properties
Accessible surface: 570.314	Positive charged surface: 200.565	Negative charged surface: 369.748	Volume: 305.5
Hydrophobic surface: 413.142	Hydrophilic surface: 157.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.