MMsINC Database Search


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MMsINC code: MMs02327269

Type: Neutral
Formula: C₁₂H₁₄N₄O₂S

SMILES:

S(=O)(=O)(c1ccc(NN)cc1)c1ccc(NN)cc1

InChI:

InChI=1/C12H14N4O2S/c13-15-9-1-5-11(6-2-9)19(17,18)12-7-3-10(16-14)4-8-12/h1-8,15-16H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2122 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -2.75105	SlogP: 1.0906	Reactive groups: 0

Topological Properties
Globularity: 0.144424	Sterimol/B1: 2.45761	Sterimol/B2: 3.66576	Sterimol/B3: 4.75833
Sterimol/B4: 5.41704	Sterimol/L: 14.9974

Surface and Volume Properties
Accessible surface: 487.172	Positive charged surface: 274.809	Negative charged surface: 212.363	Volume: 245
Hydrophobic surface: 246.81	Hydrophilic surface: 240.362

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.