MMsINC Database Search


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MMsINC code: MMs02524708

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)CC)c1ccccc1

InChI:

InChI=1/C18H20N2O5S/c1-3-20(26(23,24)14-9-5-4-6-10-14)13-17(21)19-16-12-8-7-11-15(16)18(22)25-2/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)=81.7044 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.00381	SlogP: 2.1225	Reactive groups: 0

Topological Properties
Globularity: 0.0542338	Sterimol/B1: 2.22398	Sterimol/B2: 3.30381	Sterimol/B3: 5.61226
Sterimol/B4: 7.56452	Sterimol/L: 16.4876

Surface and Volume Properties
Accessible surface: 609.942	Positive charged surface: 372.798	Negative charged surface: 237.144	Volume: 340.375
Hydrophobic surface: 481.801	Hydrophilic surface: 128.141

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.