MMsINC Database Search


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

MMsINC code: MMs02001928

Type: Neutral
Formula: C₂₃H₁₉ClN₂OS

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1SCCNC(=O)c1ccccc1

InChI:

InChI=1/C23H19ClN2OS/c24-18-12-10-16(11-13-18)21-22(19-8-4-5-9-20(19)26-21)28-15-14-25-23(27)17-6-2-1-3-7-17/h1-13,26H,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7585 kcal/mol

Physical Properties
Molecular Weight: 406.937 g/mol	logS: -7.76612	SlogP: 6.0104	Reactive groups: 0

Topological Properties
Globularity: 0.101298	Sterimol/B1: 3.0423	Sterimol/B2: 5.44453	Sterimol/B3: 5.97208
Sterimol/B4: 8.96392	Sterimol/L: 17.2427

Surface and Volume Properties
Accessible surface: 697.438	Positive charged surface: 345.588	Negative charged surface: 347.211	Volume: 381.375
Hydrophobic surface: 612.574	Hydrophilic surface: 84.864

Pharmacophoric Properties
Hydrogen bond donors: 2	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.