MMsINC Database Search


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MMsINC code: MMs02058494

Type: Neutral
Formula: C₁₇H₁₄N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1occc1

InChI:

InChI=1/C17H14N2O6S2/c20-17(12-5-7-13(8-6-12)19(21)22)18-11-15(14-3-1-9-25-14)27(23,24)16-4-2-10-26-16/h1-10,15H,11H2,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3336 kcal/mol

Physical Properties
Molecular Weight: 406.439 g/mol	logS: -5.74075	SlogP: 3.2898	Reactive groups: 0

Topological Properties
Globularity: 0.0369101	Sterimol/B1: 2.49386	Sterimol/B2: 2.91713	Sterimol/B3: 4.86492
Sterimol/B4: 8.04858	Sterimol/L: 17.4587

Surface and Volume Properties
Accessible surface: 608.659	Positive charged surface: 255.555	Negative charged surface: 353.104	Volume: 332.5
Hydrophobic surface: 441.768	Hydrophilic surface: 166.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.