MMsINC Database Search


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MMsINC code: MMs02150031

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(Oc1ccccc1N1CCOCC1)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-14-6-8-15(9-7-14)26(22,23)19-18(21)25-17-5-3-2-4-16(17)20-10-12-24-13-11-20/h2-9H,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5336 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.31202	SlogP: 2.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0917115	Sterimol/B1: 3.46583	Sterimol/B2: 3.97296	Sterimol/B3: 5.04526
Sterimol/B4: 6.44537	Sterimol/L: 16.1983

Surface and Volume Properties
Accessible surface: 606.672	Positive charged surface: 382.701	Negative charged surface: 223.971	Volume: 335.75
Hydrophobic surface: 488.176	Hydrophilic surface: 118.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.