MMsINC Database Search


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

MMsINC code: MMs01328235

Type: Neutral
Formula: C₁₇H₂₀ClN₃OS

SMILES:

Clc1sc(cc1)C(NNC(=O)c1ccc(N(CC)CC)cc1)=C

InChI:

InChI=1/C17H20ClN3OS/c1-4-21(5-2)14-8-6-13(7-9-14)17(22)20-19-12(3)15-10-11-16(18)23-15/h6-11,19H,3-5H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8409 kcal/mol

Physical Properties
Molecular Weight: 349.886 g/mol	logS: -4.99203	SlogP: 4.153	Reactive groups: 1

Topological Properties
Globularity: 0.0195879	Sterimol/B1: 2.12208	Sterimol/B2: 2.50687	Sterimol/B3: 4.24474
Sterimol/B4: 6.6426	Sterimol/L: 19.5475

Surface and Volume Properties
Accessible surface: 611.687	Positive charged surface: 296.51	Negative charged surface: 315.177	Volume: 333.375
Hydrophobic surface: 464.023	Hydrophilic surface: 147.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.