MMsINC Database Search


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MMsINC code: MMs02051916

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1(=O)(=O)CC2N(c3cccc(C)c3C)C(=O)N(C2C1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C19H19N3O5S/c1-12-4-3-5-16(13(12)2)21-18-11-28(26,27)10-17(18)20(19(21)23)14-6-8-15(9-7-14)22(24)25/h3-9,17-18H,10-11H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.393 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.87354	SlogP: 2.82384	Reactive groups: 0

Topological Properties
Globularity: 0.102948	Sterimol/B1: 2.87659	Sterimol/B2: 3.23301	Sterimol/B3: 5.57263
Sterimol/B4: 8.35045	Sterimol/L: 17.0718

Surface and Volume Properties
Accessible surface: 602.216	Positive charged surface: 271.377	Negative charged surface: 330.839	Volume: 342.5
Hydrophobic surface: 421.363	Hydrophilic surface: 180.853

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

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.