MMsINC Database Search


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MMsINC code: MMs03413228

Type: Neutral
Formula: C₁₆H₁₁N₂O₆S+

SMILES:

S(Oc1cc(O)cc(O)c1)(=O)(=O)c1c2c(ccc1)c(O)c([N+]#N)cc2

InChI:

InChI=1/C16H10N2O6S/c17-18-14-5-4-12-13(16(14)21)2-1-3-15(12)25(22,23)24-11-7-9(19)6-10(20)8-11/h1-8H,(H2-,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.554 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -4.31486	SlogP: 3.20888	Reactive groups: 0

Topological Properties
Globularity: 0.17173	Sterimol/B1: 2.52944	Sterimol/B2: 4.00368	Sterimol/B3: 5.01759
Sterimol/B4: 6.96433	Sterimol/L: 14.8849

Surface and Volume Properties
Accessible surface: 531.2	Positive charged surface: 246.216	Negative charged surface: 276.461	Volume: 283.5
Hydrophobic surface: 262.84	Hydrophilic surface: 268.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.