MMsINC Database Search


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

MMsINC code: MMs00690634

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C19H17ClN2OS/c20-17-15-8-4-5-9-16(15)24-18(17)19(23)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.948 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -5.68325	SlogP: 4.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0624464	Sterimol/B1: 3.1318	Sterimol/B2: 3.95208	Sterimol/B3: 4.37743
Sterimol/B4: 6.50648	Sterimol/L: 17.2549

Surface and Volume Properties
Accessible surface: 574.088	Positive charged surface: 309.047	Negative charged surface: 259.915	Volume: 324.125
Hydrophobic surface: 536.925	Hydrophilic surface: 37.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.