MMsINC Database Search


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MMsINC code: MMs00257325

Type: Neutral
Formula: C₁₉H₁₉N₃O₆S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C19H19N3O6S/c1-2-28-19(23)18(11-13-12-20-17-6-4-3-5-16(13)17)21-29(26,27)15-9-7-14(8-10-15)22(24)25/h3-10,12,18,20-21H,2,11H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8731 kcal/mol

Physical Properties
Molecular Weight: 417.442 g/mol	logS: -4.86774	SlogP: 2.52877	Reactive groups: 0

Topological Properties
Globularity: 0.11553	Sterimol/B1: 2.19838	Sterimol/B2: 3.34286	Sterimol/B3: 4.28045
Sterimol/B4: 9.06941	Sterimol/L: 16.3687

Surface and Volume Properties
Accessible surface: 632.271	Positive charged surface: 333.384	Negative charged surface: 296.277	Volume: 358.875
Hydrophobic surface: 409.13	Hydrophilic surface: 223.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.