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MMsINC code: MMs01157642

Type: Neutral
Formula: C₁₅H₁₈FNO₃S

SMILES:

S1CC(N(C(=O)c2ccccc2F)C1CC(C)C)C(O)=O

InChI:

InChI=1/C15H18FNO3S/c1-9(2)7-13-17(12(8-21-13)15(19)20)14(18)10-5-3-4-6-11(10)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.495 kcal/mol

Physical Properties
Molecular Weight: 311.377 g/mol	logS: -4.29671	SlogP: 2.8401	Reactive groups: 0

Topological Properties
Globularity: 0.230399	Sterimol/B1: 2.32625	Sterimol/B2: 3.17299	Sterimol/B3: 5.19031
Sterimol/B4: 7.55001	Sterimol/L: 12.3813

Surface and Volume Properties
Accessible surface: 492.252	Positive charged surface: 286.947	Negative charged surface: 205.305	Volume: 274.875
Hydrophobic surface: 326.635	Hydrophilic surface: 165.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01157643
COMGENEX-ZINC04753105