MMsINC Database Search


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MMsINC code: MMs02268641

Type: Tautomer
Formula: C₁₂H₁₆N₂S₂

SMILES:

s1c2c(nc1SCN(CC)CC)cccc2

InChI:

InChI=1/C12H16N2S2/c1-3-14(4-2)9-15-12-13-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9542 kcal/mol

Physical Properties
Molecular Weight: 252.406 g/mol	logS: -3.95094	SlogP: 3.6877	Reactive groups: 0

Topological Properties
Globularity: 0.105575	Sterimol/B1: 2.04353	Sterimol/B2: 3.13967	Sterimol/B3: 5.43708
Sterimol/B4: 5.55307	Sterimol/L: 13.5523

Surface and Volume Properties
Accessible surface: 460.969	Positive charged surface: 285.128	Negative charged surface: 175.841	Volume: 241.875
Hydrophobic surface: 346.4	Hydrophilic surface: 114.569

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:

MMs02268640
NCID-ZINC01620463