MMsINC Database Search


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

MMsINC code: MMs00717913

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂S

SMILES:

Clc1cccc(Cl)c1CSCCNC(=O)COc1ccccc1C

InChI:

InChI=1/C18H19Cl2NO2S/c1-13-5-2-3-8-17(13)23-11-18(22)21-9-10-24-12-14-15(19)6-4-7-16(14)20/h2-8H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3599 kcal/mol

Physical Properties
Molecular Weight: 384.327 g/mol	logS: -5.99666	SlogP: 4.99662	Reactive groups: 0

Topological Properties
Globularity: 0.0262298	Sterimol/B1: 1.969	Sterimol/B2: 4.74478	Sterimol/B3: 4.74632
Sterimol/B4: 6.79695	Sterimol/L: 21.4778

Surface and Volume Properties
Accessible surface: 661.519	Positive charged surface: 349.906	Negative charged surface: 311.613	Volume: 347.375
Hydrophobic surface: 580.385	Hydrophilic surface: 81.134

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.