MMsINC Database Search


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MMsINC code: MMs00186439

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C19H21N3O5S/c23-19(20-12-5-2-6-13-20)15-21(16-8-7-9-17(14-16)22(24)25)28(26,27)18-10-3-1-4-11-18/h1,3-4,7-11,14H,2,5-6,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4985 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.73326	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.0983122	Sterimol/B1: 2.8176	Sterimol/B2: 3.1093	Sterimol/B3: 5.10944
Sterimol/B4: 10.0051	Sterimol/L: 15.2489

Surface and Volume Properties
Accessible surface: 610.545	Positive charged surface: 327.115	Negative charged surface: 283.43	Volume: 355.875
Hydrophobic surface: 467.426	Hydrophilic surface: 143.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.