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MMsINC code: MMs01408073

Type: Neutral
Formula: C₂₀H₁₅N₄O₃S+

SMILES:

S(c1ccc([N+](=O)[O-])cc1C(=O)Nc1[nH+]c2c([nH]1)cccc2)c1ccccc
1

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4024 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -7.98741	SlogP: 4.2937	Reactive groups: 0

Topological Properties
Globularity: 0.118489	Sterimol/B1: 2.097	Sterimol/B2: 3.1448	Sterimol/B3: 5.04354
Sterimol/B4: 8.10361	Sterimol/L: 16.6714

Surface and Volume Properties
Accessible surface: 590.824	Positive charged surface: 293.935	Negative charged surface: 296.889	Volume: 347.5
Hydrophobic surface: 400.741	Hydrophilic surface: 190.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules

MMs01408074
ENAMINE-ZINC03382752