MMsINC Database Search


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MMsINC code: MMs02793911

Type: Neutral
Formula: C₂₀H₁₈N₄O₆S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2cc(C)c([N+](=O)[O-])cc2)
cc1

InChI:

InChI=1/C20H18N4O6S/c1-14-12-16(7-10-18(14)24(26)27)30-13-20(25)22-15-5-8-17(9-6-15)31(28,29)23-19-4-2-3-11-21-19/h2-12H,13H2,1H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5 kcal/mol

Physical Properties
Molecular Weight: 442.452 g/mol	logS: -5.09735	SlogP: 3.11652	Reactive groups: 0

Topological Properties
Globularity: 0.0271299	Sterimol/B1: 3.48002	Sterimol/B2: 3.92811	Sterimol/B3: 4.0555
Sterimol/B4: 6.39083	Sterimol/L: 21.2406

Surface and Volume Properties
Accessible surface: 690.007	Positive charged surface: 357.849	Negative charged surface: 332.158	Volume: 377.25
Hydrophobic surface: 471.513	Hydrophilic surface: 218.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.