MMsINC Database Search


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MMsINC code: MMs00147498

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C19H21N3O5S/c23-19(15-5-9-17(10-6-15)22(24)25)20-16-7-11-18(12-8-16)28(26,27)21-13-3-1-2-4-14-21/h5-12H,1-4,13-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.779 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -5.01458	SlogP: 3.4118	Reactive groups: 0

Topological Properties
Globularity: 0.0292119	Sterimol/B1: 2.59648	Sterimol/B2: 3.64999	Sterimol/B3: 3.88667
Sterimol/B4: 5.34339	Sterimol/L: 20.8647

Surface and Volume Properties
Accessible surface: 629.815	Positive charged surface: 335.241	Negative charged surface: 294.573	Volume: 354.625
Hydrophobic surface: 463.321	Hydrophilic surface: 166.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.