MMsINC Database Search


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

MMsINC code: MMs00216613

Type: Neutral
Formula: C₁₉H₂₀ClN₃OS

SMILES:

Clc1ccc(NCC(O)CSc2nc3CCCCc3cc2C#N)cc1

InChI:

InChI=1/C19H20ClN3OS/c20-15-5-7-16(8-6-15)22-11-17(24)12-25-19-14(10-21)9-13-3-1-2-4-18(13)23-19/h5-9,17,22,24H,1-4,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5307 kcal/mol

Physical Properties
Molecular Weight: 373.908 g/mol	logS: -5.02169	SlogP: 4.05052	Reactive groups: 0

Topological Properties
Globularity: 0.0174304	Sterimol/B1: 2.83299	Sterimol/B2: 3.37448	Sterimol/B3: 5.66081
Sterimol/B4: 6.28762	Sterimol/L: 18.8904

Surface and Volume Properties
Accessible surface: 653.598	Positive charged surface: 378.488	Negative charged surface: 275.11	Volume: 348.625
Hydrophobic surface: 490.953	Hydrophilic surface: 162.645

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.