MMsINC Database Search


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MMsINC code: MMs02160028

Type: Tautomer
Formula: C₁₃H₁₄Cl₂N₄S

SMILES:

Clc1ccc(Cl)cc1NC(=S)NCCCn1ccnc1

InChI:

InChI=1/C13H14Cl2N4S/c14-10-2-3-11(15)12(8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3706 kcal/mol

Physical Properties
Molecular Weight: 329.255 g/mol	logS: -4.60775	SlogP: 3.833	Reactive groups: 0

Topological Properties
Globularity: 0.033168	Sterimol/B1: 3.161	Sterimol/B2: 3.52168	Sterimol/B3: 4.69393
Sterimol/B4: 5.42387	Sterimol/L: 17.7284

Surface and Volume Properties
Accessible surface: 558.654	Positive charged surface: 300.346	Negative charged surface: 258.309	Volume: 284.75
Hydrophobic surface: 441.309	Hydrophilic surface: 117.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02160027
MAYBRIDGE-ZINC03046821