MMsINC Database Search


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

MMsINC code: MMs03587263

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(SCC(NC(=O)C)C(=O)N(Cc2ccccc2)CCO)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-15(25)22-19(14-27-18-9-7-17(21)8-10-18)20(26)23(11-12-24)13-16-5-3-2-4-6-16/h2-10,19,24H,11-14H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.374 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.95244	SlogP: 3.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0747035	Sterimol/B1: 1.969	Sterimol/B2: 3.30296	Sterimol/B3: 4.02553
Sterimol/B4: 10.0125	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 666.733	Positive charged surface: 372.669	Negative charged surface: 294.064	Volume: 375.75
Hydrophobic surface: 543.744	Hydrophilic surface: 122.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.