MMsINC Database Search


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MMsINC code: MMs02389070

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S₂

SMILES:

s1cccc1/C(=N\NS(=O)(=O)c1ccc(N)cc1)/C

InChI:

InChI=1/C12H13N3O2S2/c1-9(12-3-2-8-18-12)14-15-19(16,17)11-6-4-10(13)5-7-11/h2-8,15H,13H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3745 kcal/mol

Physical Properties
Molecular Weight: 295.387 g/mol	logS: -3.34635	SlogP: 2.0328	Reactive groups: 0

Topological Properties
Globularity: 0.110919	Sterimol/B1: 2.50188	Sterimol/B2: 3.04626	Sterimol/B3: 5.3989
Sterimol/B4: 7.05525	Sterimol/L: 13.5549

Surface and Volume Properties
Accessible surface: 501.816	Positive charged surface: 243.118	Negative charged surface: 258.698	Volume: 255.5
Hydrophobic surface: 351.203	Hydrophilic surface: 150.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.