MMsINC Database Search


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

MMsINC code: MMs00605963

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1ccc(SCC(=O)Nc2ccccc2C(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8042 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -6.32791	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.034147	Sterimol/B1: 2.43154	Sterimol/B2: 2.56621	Sterimol/B3: 4.79501
Sterimol/B4: 7.4774	Sterimol/L: 17.3064

Surface and Volume Properties
Accessible surface: 572.567	Positive charged surface: 291.734	Negative charged surface: 280.832	Volume: 303.875
Hydrophobic surface: 467.794	Hydrophilic surface: 104.773

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.