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MMsINC code: MMs00365989

Type: Neutral
Formula: C₁₉H₂₂N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C)cc
1

InChI:

InChI=1/C19H22N4O5S/c1-15(24)20-17-4-8-19(9-5-17)29(27,28)22-12-10-21(11-13-22)14-16-2-6-18(7-3-16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.969 kcal/mol

Physical Properties
Molecular Weight: 418.474 g/mol	logS: -4.11275	SlogP: 2.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0663281	Sterimol/B1: 3.48878	Sterimol/B2: 3.59525	Sterimol/B3: 4.92516
Sterimol/B4: 7.47118	Sterimol/L: 19.2729

Surface and Volume Properties
Accessible surface: 664.489	Positive charged surface: 377.659	Negative charged surface: 286.83	Volume: 368
Hydrophobic surface: 469.681	Hydrophilic surface: 194.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00365990
ASINEX-ZINC04724724