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MMsINC code: MMs00767984

Type: Neutral
Formula: C₂₀H₁₃N₃O₅S

SMILES:

s1ccnc1N1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H13N3O5S/c24-17(13-4-2-1-3-5-13)15-16(12-6-8-14(9-7-12)23(27)28)22(19(26)18(15)25)20-21-10-11-29-20/h1-11,16,25H/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.277 kcal/mol

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

Topological Properties
Globularity: 0.243443	Sterimol/B1: 2.94165	Sterimol/B2: 4.7237	Sterimol/B3: 6.33887
Sterimol/B4: 7.558	Sterimol/L: 14.1948

Surface and Volume Properties
Accessible surface: 611.335	Positive charged surface: 287.371	Negative charged surface: 323.964	Volume: 345.5
Hydrophobic surface: 407.031	Hydrophilic surface: 204.304

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

MMs00767985
CHEMBRIDGE-ZINC04312071