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MMsINC code: MMs01004974

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

s1c-2c(cc1C(=O)NCC(OCC)=O)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C18H18N2O4S/c1-3-20-13-8-6-5-7-11(13)16-12(18(20)23)9-14(25-16)17(22)19-10-15(21)24-4-2/h5-9H,3-4,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2799 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.01395	SlogP: 2.6881	Reactive groups: 1

Topological Properties
Globularity: 0.012632	Sterimol/B1: 2.06121	Sterimol/B2: 2.95094	Sterimol/B3: 3.51036
Sterimol/B4: 7.51094	Sterimol/L: 19.649

Surface and Volume Properties
Accessible surface: 620.402	Positive charged surface: 362.439	Negative charged surface: 257.964	Volume: 325.25
Hydrophobic surface: 449.421	Hydrophilic surface: 170.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.