MMsINC Database Search


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

MMsINC code: MMs03193589

Type: Neutral
Formula: C₁₇H₂₄ClN₃S

SMILES:

Clc1ccc(NC(=S)N2CCN(CC2)C2CCCCC2)cc1

InChI:

InChI=1/C17H24ClN3S/c18-14-6-8-15(9-7-14)19-17(22)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h6-9,16H,1-5,10-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.019 kcal/mol

Physical Properties
Molecular Weight: 337.919 g/mol	logS: -5.02794	SlogP: 3.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0643556	Sterimol/B1: 3.50631	Sterimol/B2: 3.82494	Sterimol/B3: 3.83708
Sterimol/B4: 5.04935	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 580.94	Positive charged surface: 374.455	Negative charged surface: 206.486	Volume: 324.625
Hydrophobic surface: 520.122	Hydrophilic surface: 60.818

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

MMs03193590
PUBCHEM-ZINC05050038