MMsINC Database Search


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

MMsINC code: MMs00939148

Type: Neutral
Formula: C₂₀H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)CNC(=O)N1c2c(Sc3c1cccc3)cccc2

InChI:

InChI=1/C20H15ClN2OS/c21-15-11-9-14(10-12-15)13-22-20(24)23-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)23/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.524 kcal/mol

Physical Properties
Molecular Weight: 366.872 g/mol	logS: -6.2523	SlogP: 6.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0671834	Sterimol/B1: 2.46624	Sterimol/B2: 3.11657	Sterimol/B3: 4.3041
Sterimol/B4: 8.39857	Sterimol/L: 17.3005

Surface and Volume Properties
Accessible surface: 578.635	Positive charged surface: 274.399	Negative charged surface: 304.236	Volume: 326.375
Hydrophobic surface: 510.803	Hydrophilic surface: 67.832

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.