MMsINC Database Search


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MMsINC code: MMs02775834

Type: Neutral
Formula: C₂₀H₁₇N₃O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C20H17N3O5S/c24-20(18-8-4-5-9-19(18)23(25)26)22-16-10-12-17(13-11-16)29(27,28)21-14-15-6-2-1-3-7-15/h1-13,21H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7605 kcal/mol

Physical Properties
Molecular Weight: 411.438 g/mol	logS: -5.75098	SlogP: 3.592	Reactive groups: 0

Topological Properties
Globularity: 0.041846	Sterimol/B1: 2.9741	Sterimol/B2: 3.20762	Sterimol/B3: 4.31803
Sterimol/B4: 6.81355	Sterimol/L: 19.9872

Surface and Volume Properties
Accessible surface: 664.379	Positive charged surface: 313.893	Negative charged surface: 350.486	Volume: 357.25
Hydrophobic surface: 479.434	Hydrophilic surface: 184.945

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.