MMsINC Database Search


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

MMsINC code: MMs01485587

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SCC(=O)N(CC(=O)Nc2ccccc2CC)C)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-3-14-6-4-5-7-17(14)21-18(23)12-22(2)19(24)13-25-16-10-8-15(20)9-11-16/h4-11H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7788 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.87927	SlogP: 4.09157	Reactive groups: 0

Topological Properties
Globularity: 0.0766865	Sterimol/B1: 2.59975	Sterimol/B2: 3.48362	Sterimol/B3: 5.06264
Sterimol/B4: 6.62083	Sterimol/L: 19.967

Surface and Volume Properties
Accessible surface: 657.925	Positive charged surface: 361.843	Negative charged surface: 296.082	Volume: 355.5
Hydrophobic surface: 546.132	Hydrophilic surface: 111.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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.