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MMsINC code: MMs02647959

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S1CC(=O)N(C1c1ccc(cc1)C(C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H19NO3S/c1-12(2)13-6-8-14(9-7-13)18-20(17(21)11-24-18)16-5-3-4-15(10-16)19(22)23/h3-10,12,18H,11H2,1-2H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2267 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.74409	SlogP: 4.3823	Reactive groups: 0

Topological Properties
Globularity: 0.219394	Sterimol/B1: 4.32135	Sterimol/B2: 4.42383	Sterimol/B3: 5.28597
Sterimol/B4: 7.30736	Sterimol/L: 12.9477

Surface and Volume Properties
Accessible surface: 573.88	Positive charged surface: 339.363	Negative charged surface: 234.517	Volume: 322.375
Hydrophobic surface: 364.901	Hydrophilic surface: 208.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02647960
PUBCHEM-ZINC00265063