MMsINC Database Search


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

MMsINC code: MMs02101319

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₃O₂S

SMILES:

Clc1cc(ccc1Cl)-c1nc(ncc1S(=O)(=O)C)N(C)C

InChI:

InChI=1/C13H13Cl2N3O2S/c1-18(2)13-16-7-11(21(3,19)20)12(17-13)8-4-5-9(14)10(15)6-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2907 kcal/mol

Physical Properties
Molecular Weight: 346.238 g/mol	logS: -4.82134	SlogP: 2.9199	Reactive groups: 0

Topological Properties
Globularity: 0.121555	Sterimol/B1: 3.59556	Sterimol/B2: 4.62213	Sterimol/B3: 5.03308
Sterimol/B4: 5.47521	Sterimol/L: 14.2524

Surface and Volume Properties
Accessible surface: 530.574	Positive charged surface: 303.153	Negative charged surface: 225.482	Volume: 281.875
Hydrophobic surface: 458.407	Hydrophilic surface: 72.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.