MMsINC Database Search


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MMsINC code: MMs00655485

Type: Neutral
Formula: C₉H₈N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)NO)cccc2

InChI:

InChI=1/C9H8N2O2S2/c12-8(11-13)5-14-9-10-6-3-1-2-4-7(6)15-9/h1-4,13H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0306 kcal/mol

Physical Properties
Molecular Weight: 240.307 g/mol	logS: -3.77508	SlogP: 1.8938	Reactive groups: 0

Topological Properties
Globularity: 0.00449364	Sterimol/B1: 2.37396	Sterimol/B2: 2.37613	Sterimol/B3: 3.43452
Sterimol/B4: 4.39446	Sterimol/L: 15.474

Surface and Volume Properties
Accessible surface: 431.391	Positive charged surface: 209.878	Negative charged surface: 221.513	Volume: 199.375
Hydrophobic surface: 229.478	Hydrophilic surface: 201.913

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.