MMsINC Database Search


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MMsINC code: MMs03453157

Type: Neutral
Formula: C₁₂H₁₂N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C12H12N4O2S2/c13-20(17,18)10-6-4-9(5-7-10)15-12(19)16-11-3-1-2-8-14-11/h1-8H,(H2,13,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0003 kcal/mol

Physical Properties
Molecular Weight: 308.386 g/mol	logS: -3.74842	SlogP: 1.5379	Reactive groups: 0

Topological Properties
Globularity: 0.0286712	Sterimol/B1: 2.89183	Sterimol/B2: 3.52031	Sterimol/B3: 3.90882
Sterimol/B4: 4.32712	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 510.159	Positive charged surface: 283.06	Negative charged surface: 227.099	Volume: 259.125
Hydrophobic surface: 281.796	Hydrophilic surface: 228.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs03453158
PUBCHEM-ZINC05937078