MMsINC Database Search


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

MMsINC code: MMs02652368

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)CSCC(=O)NCc1ncccc1

InChI:

InChI=1/C15H15ClN2OS/c16-13-6-4-12(5-7-13)10-20-11-15(19)18-9-14-3-1-2-8-17-14/h1-8H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7713 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.91986	SlogP: 3.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0316298	Sterimol/B1: 2.67553	Sterimol/B2: 2.81978	Sterimol/B3: 3.91594
Sterimol/B4: 4.84692	Sterimol/L: 20.1207

Surface and Volume Properties
Accessible surface: 579.526	Positive charged surface: 327.049	Negative charged surface: 252.477	Volume: 284.125
Hydrophobic surface: 476.691	Hydrophilic surface: 102.835

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.