MMsINC Database Search


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MMsINC code: MMs03883143

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6367 kcal/mol

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

Topological Properties
Globularity: 0.0567245	Sterimol/B1: 2.86709	Sterimol/B2: 3.28783	Sterimol/B3: 3.73025
Sterimol/B4: 4.78063	Sterimol/L: 14.4894

Surface and Volume Properties
Accessible surface: 459.123	Positive charged surface: 264.25	Negative charged surface: 194.873	Volume: 233.75
Hydrophobic surface: 331.983	Hydrophilic surface: 127.14

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.