MMsINC Database Search


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MMsINC code: MMs01551934

Type: Tautomer
Formula: C₁₂H₁₁N₃S₂

SMILES:

s1c2c(nc1CSc1nccn1C)cccc2

InChI:

InChI=1/C12H11N3S2/c1-15-7-6-13-12(15)16-8-11-14-9-4-2-3-5-10(9)17-11/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4293 kcal/mol

Physical Properties
Molecular Weight: 261.373 g/mol	logS: -3.79108	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0575508	Sterimol/B1: 1.969	Sterimol/B2: 3.78147	Sterimol/B3: 4.06208
Sterimol/B4: 6.00056	Sterimol/L: 15.8937

Surface and Volume Properties
Accessible surface: 482.134	Positive charged surface: 299.845	Negative charged surface: 182.289	Volume: 237.625
Hydrophobic surface: 391.352	Hydrophilic surface: 90.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01551933
ENAMINE-ZINC04804190