MMsINC Database Search


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MMsINC code: MMs00101765

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S=C1OC(=NN1)COc1ccccc1

InChI:

InChI=1/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3313 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -3.80109	SlogP: 1.2836	Reactive groups: 0

Topological Properties
Globularity: 0.00680698	Sterimol/B1: 2.37467	Sterimol/B2: 2.37542	Sterimol/B3: 3.5664
Sterimol/B4: 4.01252	Sterimol/L: 15.0367

Surface and Volume Properties
Accessible surface: 411.83	Positive charged surface: 195.335	Negative charged surface: 216.494	Volume: 183.5
Hydrophobic surface: 231.764	Hydrophilic surface: 180.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.