MMsINC Database Search


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MMsINC code: MMs02777168

Type: Neutral
Formula: C₂₁H₁₇N₃O₆S

SMILES:

S(=O)(=O)(c1ccccc1C(=O)Nc1ccc(NC(=O)C)cc1)c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C21H17N3O6S/c1-14(25)22-15-6-8-16(9-7-15)23-21(26)19-4-2-3-5-20(19)31(29,30)18-12-10-17(11-13-18)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.205 kcal/mol

Physical Properties
Molecular Weight: 439.448 g/mol	logS: -6.3191	SlogP: 3.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0700547	Sterimol/B1: 3.88621	Sterimol/B2: 4.39104	Sterimol/B3: 5.63719
Sterimol/B4: 7.14612	Sterimol/L: 17.0462

Surface and Volume Properties
Accessible surface: 638.578	Positive charged surface: 296.098	Negative charged surface: 342.48	Volume: 371.875
Hydrophobic surface: 434.293	Hydrophilic surface: 204.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.