MMsINC Database Search


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MMsINC code: MMs00019356

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.567 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -3.39671	SlogP: 1.0578	Reactive groups: 0

Topological Properties
Globularity: 0.137422	Sterimol/B1: 2.31791	Sterimol/B2: 4.48241	Sterimol/B3: 5.32043
Sterimol/B4: 5.49013	Sterimol/L: 12.4658

Surface and Volume Properties
Accessible surface: 460.657	Positive charged surface: 299.476	Negative charged surface: 154.864	Volume: 239.625
Hydrophobic surface: 310.68	Hydrophilic surface: 149.977

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.