MMsINC Database Search


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MMsINC code: MMs03883144

Type: Neutral
Formula: C₁₂H₁₂N₂OS₂

SMILES:

s1c2c(nc1SC/1CCC\C\1=N\O)cccc2

InChI:

InChI=1/C12H12N2OS2/c15-14-9-5-3-7-11(9)17-12-13-8-4-1-2-6-10(8)16-12/h1-2,4,6,11,15H,3,5,7H2/b14-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9535 kcal/mol

Physical Properties
Molecular Weight: 264.373 g/mol	logS: -4.274	SlogP: 3.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0670193	Sterimol/B1: 2.8252	Sterimol/B2: 3.69591	Sterimol/B3: 4.23769
Sterimol/B4: 4.58805	Sterimol/L: 14.4437

Surface and Volume Properties
Accessible surface: 461.393	Positive charged surface: 259.561	Negative charged surface: 201.833	Volume: 235.625
Hydrophobic surface: 323.792	Hydrophilic surface: 137.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.