MMsINC Database Search


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MMsINC code: MMs00257324

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.75 kcal/mol

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

Topological Properties
Globularity: 0.238751	Sterimol/B1: 3.8024	Sterimol/B2: 3.8388	Sterimol/B3: 6.02087
Sterimol/B4: 7.31012	Sterimol/L: 15.8275

Surface and Volume Properties
Accessible surface: 601.556	Positive charged surface: 330.874	Negative charged surface: 267.446	Volume: 360.125
Hydrophobic surface: 374.635	Hydrophilic surface: 226.921

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.