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MMsINC code: MMs03075736

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃S

SMILES:

SCC(C(=O)NC(Cc1c2c(ccc1)cccc2)C(O)=O)C(F)(F)F

InChI:

InChI=1/C17H16F3NO3S/c18-17(19,20)13(9-25)15(22)21-14(16(23)24)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13-14,25H,8-9H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.536 kcal/mol

Physical Properties
Molecular Weight: 371.379 g/mol	logS: -5.29413	SlogP: 3.47987	Reactive groups: 1

Topological Properties
Globularity: 0.190659	Sterimol/B1: 2.18846	Sterimol/B2: 4.24216	Sterimol/B3: 5.69967
Sterimol/B4: 6.84389	Sterimol/L: 14.2536

Surface and Volume Properties
Accessible surface: 564.919	Positive charged surface: 267.173	Negative charged surface: 288.629	Volume: 311.25
Hydrophobic surface: 345.019	Hydrophilic surface: 219.9

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

MMs03075737
PUBCHEM-ZINC03776913