MMsINC Database Search


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

MMsINC code: MMs00762802

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1c2c(sc1C(=O)N(C(C)c1occc1)c1ncccc1)cccc2

InChI:

InChI=1/C20H15ClN2O2S/c1-13(15-8-6-12-25-15)23(17-10-4-5-11-22-17)20(24)19-18(21)14-7-2-3-9-16(14)26-19/h2-13H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.822 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -6.53632	SlogP: 6.0462	Reactive groups: 0

Topological Properties
Globularity: 0.157969	Sterimol/B1: 2.41826	Sterimol/B2: 5.32266	Sterimol/B3: 6.18094
Sterimol/B4: 6.54221	Sterimol/L: 15.2649

Surface and Volume Properties
Accessible surface: 579.218	Positive charged surface: 301.053	Negative charged surface: 272.538	Volume: 337.125
Hydrophobic surface: 533.578	Hydrophilic surface: 45.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.