MMsINC Database Search


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

MMsINC code: MMs01414215

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)Nc1cccnc1Cl)=O

InChI:

InChI=1/C18H19Cl2N3O5S/c1-3-23(4-2)29(26,27)15-10-12(7-8-13(15)19)18(25)28-11-16(24)22-14-6-5-9-21-17(14)20/h5-10H,3-4,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.121 kcal/mol

Physical Properties
Molecular Weight: 460.338 g/mol	logS: -4.85272	SlogP: 3.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0347279	Sterimol/B1: 2.5439	Sterimol/B2: 2.58623	Sterimol/B3: 5.25537
Sterimol/B4: 6.7675	Sterimol/L: 20.4183

Surface and Volume Properties
Accessible surface: 675.534	Positive charged surface: 359.492	Negative charged surface: 316.042	Volume: 378.25
Hydrophobic surface: 487.44	Hydrophilic surface: 188.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.