MMsINC Database Search


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MMsINC code: MMs00426515

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1)C

InChI:

InChI=1/C18H20N2O5S/c1-3-25-18(22)15-11-7-8-12-16(15)19-17(21)13-20(26(2,23)24)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.489 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.00381	SlogP: 2.268	Reactive groups: 0

Topological Properties
Globularity: 0.108111	Sterimol/B1: 3.55352	Sterimol/B2: 4.04623	Sterimol/B3: 4.68995
Sterimol/B4: 7.96823	Sterimol/L: 15.7748

Surface and Volume Properties
Accessible surface: 620.193	Positive charged surface: 354.477	Negative charged surface: 265.716	Volume: 340.125
Hydrophobic surface: 480.34	Hydrophilic surface: 139.853

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.