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MMsINC code: MMs03471697

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCCO

InChI:

InChI=1/C14H18N2O4S/c1-9(18)16-11(13(20)15-6-7-17)8-21-14(16)10-4-2-3-5-12(10)19/h2-5,11,14,17,19H,6-8H2,1H3,(H,15,20)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.993 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.06191	SlogP: 0.5587	Reactive groups: 0

Topological Properties
Globularity: 0.105165	Sterimol/B1: 2.45866	Sterimol/B2: 2.56423	Sterimol/B3: 5.03663
Sterimol/B4: 6.79429	Sterimol/L: 15.1197

Surface and Volume Properties
Accessible surface: 517.398	Positive charged surface: 342.817	Negative charged surface: 174.581	Volume: 277
Hydrophobic surface: 352.139	Hydrophilic surface: 165.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.