MMsINC Database Search


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

MMsINC code: MMs00240313

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1N(C(=O)c1sc(cc1)C)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H23ClN2O2S/c1-14-11-12-18(26-14)20(25)23(17-10-6-5-9-16(17)21)13-19(24)22-15-7-3-2-4-8-15/h5-6,9-12,15H,2-4,7-8,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.256 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.74694	SlogP: 4.80562	Reactive groups: 0

Topological Properties
Globularity: 0.10012	Sterimol/B1: 2.55463	Sterimol/B2: 4.7658	Sterimol/B3: 6.03328
Sterimol/B4: 6.89517	Sterimol/L: 17.3324

Surface and Volume Properties
Accessible surface: 635.735	Positive charged surface: 392.157	Negative charged surface: 243.577	Volume: 364.375
Hydrophobic surface: 575.859	Hydrophilic surface: 59.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.