MMsINC Database Search


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

MMsINC code: MMs03661323

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SCC(NC(=O)C)C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-14(23)22-18(13-25-17-9-7-16(20)8-10-17)19(24)21-12-11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8061 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.32244	SlogP: 3.29567	Reactive groups: 0

Topological Properties
Globularity: 0.0617923	Sterimol/B1: 2.21579	Sterimol/B2: 2.41198	Sterimol/B3: 4.78923
Sterimol/B4: 10.8639	Sterimol/L: 18.5927

Surface and Volume Properties
Accessible surface: 667.458	Positive charged surface: 357.637	Negative charged surface: 309.821	Volume: 351.125
Hydrophobic surface: 565.84	Hydrophilic surface: 101.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.