MMsINC Database Search


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MMsINC code: MMs00105927

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S(=O)(=O)(N)c1c2ncccc2ccc1

InChI:

InChI=1/C9H8N2O2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3096 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -2.20003	SlogP: 0.8822	Reactive groups: 0

Topological Properties
Globularity: 0.0709311	Sterimol/B1: 2.5602	Sterimol/B2: 2.80316	Sterimol/B3: 3.46155
Sterimol/B4: 7.28389	Sterimol/L: 10.4232

Surface and Volume Properties
Accessible surface: 372.491	Positive charged surface: 202.462	Negative charged surface: 164.493	Volume: 175.25
Hydrophobic surface: 239.048	Hydrophilic surface: 133.443

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.