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MMsINC code: MMs01408074

Type: Tautomer
Formula: C₂₀H₁₄N₄O₃S

SMILES:

S(c1ccc([N+](=O)[O-])cc1C(=O)Nc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C20H14N4O3S/c25-19(23-20-21-16-8-4-5-9-17(16)22-20)15-12-13(24(26)27)10-11-18(15)28-14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6283 kcal/mol

Physical Properties
Molecular Weight: 390.423 g/mol	logS: -8.0118	SlogP: 4.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0288163	Sterimol/B1: 2.1771	Sterimol/B2: 3.60232	Sterimol/B3: 3.77939
Sterimol/B4: 9.62628	Sterimol/L: 18.566

Surface and Volume Properties
Accessible surface: 625.87	Positive charged surface: 303.349	Negative charged surface: 322.521	Volume: 341.75
Hydrophobic surface: 437.969	Hydrophilic surface: 187.901

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01408073
ENAMINE-ZINC03382752