MMsINC Database Search


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

MMsINC code: MMs01479761

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NC(CC)CC

InChI:

InChI=1/C20H23ClN2O3S/c1-3-16(4-2)22-20(24)15-9-10-17(21)19(13-15)27(25,26)23-12-11-14-7-5-6-8-18(14)23/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6034 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.24455	SlogP: 4.00977	Reactive groups: 0

Topological Properties
Globularity: 0.122598	Sterimol/B1: 2.16355	Sterimol/B2: 4.74864	Sterimol/B3: 6.34193
Sterimol/B4: 6.70798	Sterimol/L: 16.0003

Surface and Volume Properties
Accessible surface: 637.128	Positive charged surface: 363.957	Negative charged surface: 273.172	Volume: 368
Hydrophobic surface: 523.986	Hydrophilic surface: 113.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.