MMsINC Database Search


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MMsINC code: MMs01073610

Type: Neutral
Formula: C₉H₉N₃O₂S

SMILES:

S(=O)(=O)(NN)c1c2ncccc2ccc1

InChI:

InChI=1/C9H9N3O2S/c10-12-15(13,14)8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.415 kcal/mol

Physical Properties
Molecular Weight: 223.256 g/mol	logS: -2.17996	SlogP: 0.3868	Reactive groups: 0

Topological Properties
Globularity: 0.104211	Sterimol/B1: 2.53197	Sterimol/B2: 2.57328	Sterimol/B3: 3.96904
Sterimol/B4: 7.38142	Sterimol/L: 10.1369

Surface and Volume Properties
Accessible surface: 382.057	Positive charged surface: 205.998	Negative charged surface: 170.523	Volume: 185
Hydrophobic surface: 233.025	Hydrophilic surface: 149.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.