MMsINC Database Search


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

MMsINC code: MMs01308169

Type: Neutral
Formula: C₉H₇ClN₂O₂S₂

SMILES:

Clc1cc2SC=3N(CCS(=O)(=O)N=3)c2cc1

InChI:

InChI=1/C9H7ClN2O2S2/c10-6-1-2-7-8(5-6)15-9-11-16(13,14)4-3-12(7)9/h1-2,5H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.47871 kcal/mol

Physical Properties
Molecular Weight: 274.752 g/mol	logS: -3.31246	SlogP: 1.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0441993	Sterimol/B1: 2.46299	Sterimol/B2: 3.10897	Sterimol/B3: 3.35104
Sterimol/B4: 5.82855	Sterimol/L: 13.7599

Surface and Volume Properties
Accessible surface: 413.952	Positive charged surface: 150.956	Negative charged surface: 262.996	Volume: 207.125
Hydrophobic surface: 258.292	Hydrophilic surface: 155.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.