MMsINC Database Search


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

MMsINC code: MMs01732405

Type: Tautomer
Formula: C₁₇H₁₈ClN₃S

SMILES:

Clc1cc(N2CN(CNC2=S)CCc2ccccc2)ccc1

InChI:

InChI=1/C17H18ClN3S/c18-15-7-4-8-16(11-15)21-13-20(12-19-17(21)22)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2537 kcal/mol

Physical Properties
Molecular Weight: 331.871 g/mol	logS: -4.79717	SlogP: 3.49417	Reactive groups: 0

Topological Properties
Globularity: 0.069325	Sterimol/B1: 3.1813	Sterimol/B2: 3.73854	Sterimol/B3: 4.54725
Sterimol/B4: 5.90634	Sterimol/L: 16.8465

Surface and Volume Properties
Accessible surface: 580.146	Positive charged surface: 311.373	Negative charged surface: 268.773	Volume: 313.125
Hydrophobic surface: 477.416	Hydrophilic surface: 102.73

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:

Parent related molecule:

MMs01732404
IBS-ZINC00201909