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MMsINC code: MMs01118197

Type: Neutral
Formula: C₁₇H₁₄N₂O₆S

SMILES:

S1CC(NC1c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(O)=O

InChI:

InChI=1/C17H14N2O6S/c20-16(21)14-9-26-15(18-14)10-3-7-13(8-4-10)25-17(22)11-1-5-12(6-2-11)19(23)24/h1-8,14-15,18H,9H2,(H,20,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.091 kcal/mol

Physical Properties
Molecular Weight: 374.373 g/mol	logS: -5.04696	SlogP: 2.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0301884	Sterimol/B1: 2.30065	Sterimol/B2: 3.45898	Sterimol/B3: 4.32297
Sterimol/B4: 4.65516	Sterimol/L: 20.9452

Surface and Volume Properties
Accessible surface: 605.769	Positive charged surface: 297.152	Negative charged surface: 308.617	Volume: 314.875
Hydrophobic surface: 346.037	Hydrophilic surface: 259.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01118198
CHEMSTAR-ZINC04554624