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MMsINC code: MMs03316507

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C18H15NO3S/c1-12-16(18(20)21)23-17(19-12)14-7-9-15(10-8-14)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5259 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.19416	SlogP: 4.66212	Reactive groups: 0

Topological Properties
Globularity: 0.0277273	Sterimol/B1: 2.30911	Sterimol/B2: 3.61757	Sterimol/B3: 3.61823
Sterimol/B4: 6.11319	Sterimol/L: 19.5351

Surface and Volume Properties
Accessible surface: 583.84	Positive charged surface: 314.92	Negative charged surface: 268.92	Volume: 304.625
Hydrophobic surface: 469.876	Hydrophilic surface: 113.964

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03316508
PUBCHEM-ZINC05592403