MMsINC Database Search


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MMsINC code: MMs03482137

Type: Neutral
Formula: C₁₁H₉N₂O₄S+

SMILES:

S(OC)(=O)(=O)c1c2c(ccc1)c(O)c([N+]#N)cc2

InChI:

InChI=1/C11H8N2O4S/c1-17-18(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14/h2-6H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7621 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -3.33668	SlogP: 2.36508	Reactive groups: 0

Topological Properties
Globularity: 0.0931927	Sterimol/B1: 2.44002	Sterimol/B2: 3.79998	Sterimol/B3: 4.58392
Sterimol/B4: 5.67406	Sterimol/L: 13.0802

Surface and Volume Properties
Accessible surface: 433.193	Positive charged surface: 207.884	Negative charged surface: 213.911	Volume: 213.75
Hydrophobic surface: 260.37	Hydrophilic surface: 172.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.