MMsINC Database Search


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

MMsINC code: MMs02120254

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(cc(Cl)c1)CNS(=O)(=O)c1ccccc1N

InChI:

InChI=1/C13H12Cl2N2O2S/c14-10-5-9(6-11(15)7-10)8-17-20(18,19)13-4-2-1-3-12(13)16/h1-7,17H,8,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2371 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -4.18022	SlogP: 3.3205	Reactive groups: 0

Topological Properties
Globularity: 0.112495	Sterimol/B1: 2.42743	Sterimol/B2: 4.66437	Sterimol/B3: 5.0666
Sterimol/B4: 5.61953	Sterimol/L: 14.605

Surface and Volume Properties
Accessible surface: 524.506	Positive charged surface: 209.614	Negative charged surface: 314.892	Volume: 272
Hydrophobic surface: 405.416	Hydrophilic surface: 119.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.