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MMsINC code: MMs03121986

Type: Neutral
Formula: C₂₀H₁₄N₄O₂S

SMILES:

S(c1ncccc1[N+](=O)[O-])c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H14N4O2S/c25-24(26)16-12-7-13-21-19(16)27-20-22-17(14-8-3-1-4-9-14)18(23-20)15-10-5-2-6-11-15/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.028 kcal/mol

Physical Properties
Molecular Weight: 374.424 g/mol	logS: -8.06981	SlogP: 5.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0319012	Sterimol/B1: 2.86442	Sterimol/B2: 3.22594	Sterimol/B3: 3.31797
Sterimol/B4: 8.26218	Sterimol/L: 16.5453

Surface and Volume Properties
Accessible surface: 600.508	Positive charged surface: 311.965	Negative charged surface: 288.543	Volume: 338.25
Hydrophobic surface: 476.387	Hydrophilic surface: 124.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.