MMsINC Database Search


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

MMsINC code: MMs01278895

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)CC)ccc1

InChI:

InChI=1/C17H18Cl2N2O3S/c1-2-21(25(23,24)16-5-3-4-15(19)10-16)12-17(22)20-11-13-6-8-14(18)9-7-13/h3-10H,2,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.671 kcal/mol

Physical Properties
Molecular Weight: 401.314 g/mol	logS: -5.0347	SlogP: 3.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0652475	Sterimol/B1: 2.35644	Sterimol/B2: 2.49996	Sterimol/B3: 5.33087
Sterimol/B4: 7.50448	Sterimol/L: 19.6489

Surface and Volume Properties
Accessible surface: 638.208	Positive charged surface: 288.741	Negative charged surface: 349.467	Volume: 347
Hydrophobic surface: 520.325	Hydrophilic surface: 117.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.