MMsINC Database Search


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

MMsINC code: MMs00627889

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H18ClNOS/c1-12-5-3-8-16(13(12)2)19-17(20)11-21-10-14-6-4-7-15(18)9-14/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1857 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -5.71543	SlogP: 5.09514	Reactive groups: 0

Topological Properties
Globularity: 0.0361238	Sterimol/B1: 3.52454	Sterimol/B2: 3.58224	Sterimol/B3: 4.11516
Sterimol/B4: 5.20159	Sterimol/L: 18.3857

Surface and Volume Properties
Accessible surface: 586.62	Positive charged surface: 311.717	Negative charged surface: 274.903	Volume: 304.5
Hydrophobic surface: 518.897	Hydrophilic surface: 67.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.