MMsINC Database Search


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

MMsINC code: MMs00619120

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1cc(NC(=O)C(SCc2ccccc2)C)c(cc1)C

InChI:

InChI=1/C17H18ClNOS/c1-12-8-9-15(18)10-16(12)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5802 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -5.56872	SlogP: 5.17522	Reactive groups: 0

Topological Properties
Globularity: 0.0809243	Sterimol/B1: 1.969	Sterimol/B2: 3.79577	Sterimol/B3: 4.62965
Sterimol/B4: 8.03041	Sterimol/L: 17.2401

Surface and Volume Properties
Accessible surface: 583.262	Positive charged surface: 297.468	Negative charged surface: 285.794	Volume: 303.5
Hydrophobic surface: 508.837	Hydrophilic surface: 74.425

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.