MMsINC Database Search


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

MMsINC code: MMs02749508

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃S

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)CSc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C20H21ClN2O3S/c1-26-20(25)17-4-2-3-5-18(17)27-14-19(24)23-12-10-22(11-13-23)16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.364 kcal/mol

Physical Properties
Molecular Weight: 404.918 g/mol	logS: -5.45947	SlogP: 3.5675	Reactive groups: 0

Topological Properties
Globularity: 0.0386074	Sterimol/B1: 2.15406	Sterimol/B2: 3.38322	Sterimol/B3: 4.67669
Sterimol/B4: 7.69025	Sterimol/L: 21.0847

Surface and Volume Properties
Accessible surface: 668.066	Positive charged surface: 408.443	Negative charged surface: 259.623	Volume: 368.625
Hydrophobic surface: 568.262	Hydrophilic surface: 99.804

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