MMsINC Database Search


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

MMsINC code: MMs00266895

Type: Neutral
Formula: C₁₇H₁₇ClOS₂

SMILES:

Clc1cc(C2SCc3cc(C)c(cc3CS2)C)c(O)cc1

InChI:

InChI=1/C17H17ClOS2/c1-10-5-12-8-20-17(21-9-13(12)6-11(10)2)15-7-14(18)3-4-16(15)19/h3-7,17,19H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8416 kcal/mol

Physical Properties
Molecular Weight: 336.907 g/mol	logS: -6.43341	SlogP: 6.46954	Reactive groups: 0

Topological Properties
Globularity: 0.101981	Sterimol/B1: 2.37637	Sterimol/B2: 2.6183	Sterimol/B3: 4.99669
Sterimol/B4: 6.27004	Sterimol/L: 15.0663

Surface and Volume Properties
Accessible surface: 539.967	Positive charged surface: 284.347	Negative charged surface: 255.62	Volume: 305.75
Hydrophobic surface: 447.285	Hydrophilic surface: 92.682

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.