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MMsINC code: MMs01117494

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S1CC(NC1c1ccc(OCc2ccccc2)cc1)C(O)=O

InChI:

InChI=1/C17H17NO3S/c19-17(20)15-11-22-16(18-15)13-6-8-14(9-7-13)21-10-12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2,(H,19,20)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6107 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.96095	SlogP: 3.4157	Reactive groups: 0

Topological Properties
Globularity: 0.0505511	Sterimol/B1: 3.36257	Sterimol/B2: 3.64099	Sterimol/B3: 3.70309
Sterimol/B4: 4.944	Sterimol/L: 18.5113

Surface and Volume Properties
Accessible surface: 569.235	Positive charged surface: 318.299	Negative charged surface: 250.936	Volume: 295.875
Hydrophobic surface: 412.096	Hydrophilic surface: 157.139

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

MMs01117495
CHEMSTAR-ZINC04553689