MMsINC Database Search


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

MMsINC code: MMs00722915

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1CSC=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1

InChI:

InChI=1/C21H19ClN2O2S/c1-2-26-16-9-7-14(8-10-16)17-11-20(25)24-21(18(17)12-23)27-13-15-5-3-4-6-19(15)22/h3-10,17H,2,11,13H2,1H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5102 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.38375	SlogP: 5.27718	Reactive groups: 0

Topological Properties
Globularity: 0.0741489	Sterimol/B1: 2.41732	Sterimol/B2: 4.63597	Sterimol/B3: 5.4896
Sterimol/B4: 8.73061	Sterimol/L: 17.8473

Surface and Volume Properties
Accessible surface: 661.122	Positive charged surface: 338.99	Negative charged surface: 322.131	Volume: 366.875
Hydrophobic surface: 491.04	Hydrophilic surface: 170.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.