MMsINC Database Search


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MMsINC code: MMs01171146

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

S1CCN(C(=O)c2sccc2)C12CCN(CC2)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H19N3O4S2/c23-17(14-3-1-4-15(13-14)22(25)26)20-8-6-19(7-9-20)21(10-12-28-19)18(24)16-5-2-11-27-16/h1-5,11,13H,6-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=259.745 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -5.60546	SlogP: 3.4778	Reactive groups: 0

Topological Properties
Globularity: 0.107558	Sterimol/B1: 2.32479	Sterimol/B2: 4.07835	Sterimol/B3: 5.59024
Sterimol/B4: 7.23941	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 602.508	Positive charged surface: 300.679	Negative charged surface: 301.829	Volume: 349.75
Hydrophobic surface: 447.667	Hydrophilic surface: 154.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.