MMsINC Database Search


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MMsINC code: MMs03028458

Type: Neutral
Formula: C₁₆H₁₂N₂O₆S

SMILES:

S(=O)(=O)(c1ccc(N2C(=O)CCC2=O)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O6S/c19-15-9-10-16(20)17(15)11-1-5-13(6-2-11)25(23,24)14-7-3-12(4-8-14)18(21)22/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.928 kcal/mol

Physical Properties
Molecular Weight: 360.346 g/mol	logS: -4.53575	SlogP: 2.081	Reactive groups: 0

Topological Properties
Globularity: 0.0981768	Sterimol/B1: 2.75885	Sterimol/B2: 4.0318	Sterimol/B3: 4.90427
Sterimol/B4: 5.53038	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 552.76	Positive charged surface: 232.249	Negative charged surface: 320.511	Volume: 293.5
Hydrophobic surface: 334.719	Hydrophilic surface: 218.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.