MMsINC Database Search


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MMsINC code: MMs02205933

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H19N3O5S/c1-3-19(4-2)26(24,25)14-9-7-8-13(12-14)17(21)18-15-10-5-6-11-16(15)20(22)23/h5-12H,3-4H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9604 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -4.71308	SlogP: 2.8776	Reactive groups: 0

Topological Properties
Globularity: 0.0671644	Sterimol/B1: 2.48767	Sterimol/B2: 2.50954	Sterimol/B3: 5.51342
Sterimol/B4: 7.06069	Sterimol/L: 17.5895

Surface and Volume Properties
Accessible surface: 591.622	Positive charged surface: 303.025	Negative charged surface: 288.597	Volume: 332.375
Hydrophobic surface: 398.91	Hydrophilic surface: 192.712

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.