MMsINC Database Search


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

MMsINC code: MMs02120577

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1ccc(SCCNc2ncnc3c2cc(OC)c(OC)c3)cc1

InChI:

InChI=1/C18H18ClN3O2S/c1-23-16-9-14-15(10-17(16)24-2)21-11-22-18(14)20-7-8-25-13-5-3-12(19)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.253 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -5.89293	SlogP: 4.5046	Reactive groups: 0

Topological Properties
Globularity: 0.00664721	Sterimol/B1: 2.37407	Sterimol/B2: 2.38879	Sterimol/B3: 2.56753
Sterimol/B4: 9.33502	Sterimol/L: 20.0726

Surface and Volume Properties
Accessible surface: 649.625	Positive charged surface: 415.569	Negative charged surface: 227.799	Volume: 340.875
Hydrophobic surface: 515.512	Hydrophilic surface: 134.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.