MMsINC Database Search


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MMsINC code: MMs00290344

Type: Neutral
Formula: C₂₀H₁₇N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H17N3O5S/c1-14-7-2-3-10-17(14)22-29(27,28)16-9-6-8-15(13-16)20(24)21-18-11-4-5-12-19(18)23(25)26/h2-13,22H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.155 kcal/mol

Physical Properties
Molecular Weight: 411.438 g/mol	logS: -5.96741	SlogP: 3.95632	Reactive groups: 0

Topological Properties
Globularity: 0.155441	Sterimol/B1: 3.0208	Sterimol/B2: 5.08248	Sterimol/B3: 6.25115
Sterimol/B4: 6.6426	Sterimol/L: 15.7602

Surface and Volume Properties
Accessible surface: 620.353	Positive charged surface: 293.121	Negative charged surface: 327.232	Volume: 353.25
Hydrophobic surface: 451.824	Hydrophilic surface: 168.529

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.