MMsINC Database Search


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

MMsINC code: MMs03854013

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1cc(ccc1)C(=O)n1c2cc(OCC)c(OCC)cc2nc1SC

InChI:

InChI=1/C19H19ClN2O3S/c1-4-24-16-10-14-15(11-17(16)25-5-2)22(19(21-14)26-3)18(23)12-7-6-8-13(20)9-12/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1535 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -6.96641	SlogP: 4.8975	Reactive groups: 0

Topological Properties
Globularity: 0.118457	Sterimol/B1: 4.89478	Sterimol/B2: 5.10899	Sterimol/B3: 6.24746
Sterimol/B4: 7.82041	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 668.416	Positive charged surface: 366.032	Negative charged surface: 302.383	Volume: 353.375
Hydrophobic surface: 527.877	Hydrophilic surface: 140.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.