MMsINC Database Search


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

MMsINC code: MMs02504838

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)\N=C\2/S(=O)(=O)CCN/2Cc2ccccc2)cc1

InChI:

InChI=1/C16H15ClN2O4S2/c17-14-6-8-15(9-7-14)25(22,23)18-16-19(10-11-24(16,20)21)12-13-4-2-1-3-5-13/h1-9H,10-12H2/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.376 kcal/mol

Physical Properties
Molecular Weight: 398.891 g/mol	logS: -4.617	SlogP: 2.5817	Reactive groups: 0

Topological Properties
Globularity: 0.10965	Sterimol/B1: 2.30105	Sterimol/B2: 3.66083	Sterimol/B3: 4.48736
Sterimol/B4: 8.89623	Sterimol/L: 15.8354

Surface and Volume Properties
Accessible surface: 586.83	Positive charged surface: 267.423	Negative charged surface: 319.408	Volume: 325.375
Hydrophobic surface: 471.768	Hydrophilic surface: 115.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.