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MMsINC code: MMs00685215

Type: Neutral
Formula: C₂₀H₁₃N₃O₅S

SMILES:

s1ccnc1N1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H13N3O5S/c24-17(12-6-2-1-3-7-12)15-16(13-8-4-5-9-14(13)23(27)28)22(19(26)18(15)25)20-21-10-11-29-20/h1-11,16,25H/t16-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.962 kcal/mol

Physical Properties
Molecular Weight: 407.406 g/mol	logS: -5.94806	SlogP: 3.9297	Reactive groups: 1

Topological Properties
Globularity: 0.145554	Sterimol/B1: 3.10257	Sterimol/B2: 4.09905	Sterimol/B3: 5.09872
Sterimol/B4: 6.75155	Sterimol/L: 15.0047

Surface and Volume Properties
Accessible surface: 581.564	Positive charged surface: 287.354	Negative charged surface: 294.209	Volume: 342.75
Hydrophobic surface: 422.194	Hydrophilic surface: 159.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00685218
CHEMBRIDGE-ZINC01193843