MMsINC Database Search


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

MMsINC code: MMs01611557

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1ccc(OCC(=O)NC2CCSc3c2cccc3)cc1C

InChI:

InChI=1/C18H18ClNO2S/c1-12-10-13(6-7-15(12)19)22-11-18(21)20-16-8-9-23-17-5-3-2-4-14(16)17/h2-7,10,16H,8-9,11H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9735 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -5.6425	SlogP: 4.47602	Reactive groups: 0

Topological Properties
Globularity: 0.0553162	Sterimol/B1: 2.21491	Sterimol/B2: 4.50905	Sterimol/B3: 5.0332
Sterimol/B4: 5.4602	Sterimol/L: 17.6325

Surface and Volume Properties
Accessible surface: 590.5	Positive charged surface: 319.927	Negative charged surface: 270.574	Volume: 317.625
Hydrophobic surface: 506.657	Hydrophilic surface: 83.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.