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MMsINC code: MMs01703685

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1[N+](=O)[O-])c1ccc(cc1C)C

InChI:

InChI=1/C17H18N2O6S/c1-11-7-8-16(12(2)9-11)26(24,25)18-14(10-17(20)21)13-5-3-4-6-15(13)19(22)23/h3-9,14,18H,10H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4817 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.29314	SlogP: 2.80144	Reactive groups: 0

Topological Properties
Globularity: 0.294298	Sterimol/B1: 3.45394	Sterimol/B2: 5.36857	Sterimol/B3: 5.49305
Sterimol/B4: 5.54036	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 534.687	Positive charged surface: 272.798	Negative charged surface: 261.889	Volume: 323.375
Hydrophobic surface: 330.854	Hydrophilic surface: 203.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01703686
ENAMINE-ZINC06843964