MMsINC Database Search


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

MMsINC code: MMs03172372

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₃S

SMILES:

ClCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sc(cc1)C)CCOC

InChI:

InChI=1/C21H27ClN2O3S/c1-17-8-9-19(28-17)15-24(14-18-6-4-3-5-7-18)21(26)16-23(12-13-27-2)20(25)10-11-22/h3-9H,10-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3544 kcal/mol

Physical Properties
Molecular Weight: 422.977 g/mol	logS: -4.1694	SlogP: 4.22202	Reactive groups: 1

Topological Properties
Globularity: 0.180645	Sterimol/B1: 1.9809	Sterimol/B2: 3.60207	Sterimol/B3: 5.30851
Sterimol/B4: 12.1278	Sterimol/L: 15.2444

Surface and Volume Properties
Accessible surface: 691.413	Positive charged surface: 438.954	Negative charged surface: 252.459	Volume: 404.125
Hydrophobic surface: 579.393	Hydrophilic surface: 112.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.