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MMsINC code: MMs01391149

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S\1CC(=O)N(CC(=O)NCCc2ccc(OC)cc2)/C/1=C/C(OCC)=O

InChI:

InChI=1/C18H22N2O5S/c1-3-25-18(23)10-17-20(16(22)12-26-17)11-15(21)19-9-8-13-4-6-14(24-2)7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,19,21)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1671 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -4.21287	SlogP: 1.33377	Reactive groups: 0

Topological Properties
Globularity: 0.0527853	Sterimol/B1: 2.20406	Sterimol/B2: 3.26658	Sterimol/B3: 4.42949
Sterimol/B4: 10.7283	Sterimol/L: 18.1965

Surface and Volume Properties
Accessible surface: 675.261	Positive charged surface: 457.846	Negative charged surface: 217.415	Volume: 352.5
Hydrophobic surface: 480.931	Hydrophilic surface: 194.33

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.