MMsINC Database Search


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MMsINC code: MMs00371900

Type: Neutral
Formula: C₂₀H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1cc([N+](=O)[O-])c(
cc1)C

InChI:

InChI=1/C20H16N4O4S/c1-14-5-10-17(12-19(14)24(25)26)29(27,28)22-16-8-6-15(7-9-16)18-13-23-11-3-2-4-20(23)21-18/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2992 kcal/mol

Physical Properties
Molecular Weight: 408.438 g/mol	logS: -5.62344	SlogP: 4.06502	Reactive groups: 0

Topological Properties
Globularity: 0.0974111	Sterimol/B1: 2.03413	Sterimol/B2: 3.23804	Sterimol/B3: 4.72046
Sterimol/B4: 8.38	Sterimol/L: 17.7173

Surface and Volume Properties
Accessible surface: 631.398	Positive charged surface: 298.694	Negative charged surface: 332.703	Volume: 351.375
Hydrophobic surface: 451.42	Hydrophilic surface: 179.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.