MMsINC Database Search


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MMsINC code: MMs03234111

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C19H25N3O5S/c23-17-19(7-2-1-3-8-19)20-18(24)22(17)14-15-5-4-6-16(13-15)28(25,26)21-9-11-27-12-10-21/h4-6,13H,1-3,7-12,14H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8615 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -3.47857	SlogP: 1.7286	Reactive groups: 0

Topological Properties
Globularity: 0.119944	Sterimol/B1: 2.20145	Sterimol/B2: 2.37798	Sterimol/B3: 5.44786
Sterimol/B4: 8.73935	Sterimol/L: 14.967

Surface and Volume Properties
Accessible surface: 605.157	Positive charged surface: 413.008	Negative charged surface: 192.149	Volume: 364.125
Hydrophobic surface: 461.389	Hydrophilic surface: 143.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.