MMsINC Database Search


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MMsINC code: MMs01024324

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(CCC(=O)NCc1cccnc1)c1cc2OCC(=O)Nc2cc1C

InChI:

InChI=1/C18H19N3O5S/c1-12-7-14-15(26-11-18(23)21-14)8-16(12)27(24,25)6-4-17(22)20-10-13-3-2-5-19-9-13/h2-3,5,7-9H,4,6,10-11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2821 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -2.6516	SlogP: 1.46752	Reactive groups: 0

Topological Properties
Globularity: 0.0391818	Sterimol/B1: 2.41818	Sterimol/B2: 3.45831	Sterimol/B3: 4.17092
Sterimol/B4: 6.52751	Sterimol/L: 21.2105

Surface and Volume Properties
Accessible surface: 638.829	Positive charged surface: 404.655	Negative charged surface: 234.174	Volume: 339
Hydrophobic surface: 430.489	Hydrophilic surface: 208.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.