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MMsINC code: MMs01182377

Type: Tautomer
Formula: C₁₅H₁₈FNO₃S

SMILES:

S1CC(=O)N(C(CC(C)C)C(O)=O)C1c1ccccc1F

InChI:

InChI=1/C15H18FNO3S/c1-9(2)7-12(15(19)20)17-13(18)8-21-14(17)10-5-3-4-6-11(10)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,20)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2128 kcal/mol

Physical Properties
Molecular Weight: 311.377 g/mol	logS: -4.29671	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.261457	Sterimol/B1: 3.9863	Sterimol/B2: 4.57285	Sterimol/B3: 4.7367
Sterimol/B4: 5.67764	Sterimol/L: 13.3595

Surface and Volume Properties
Accessible surface: 503.2	Positive charged surface: 283.495	Negative charged surface: 219.705	Volume: 282.75
Hydrophobic surface: 331.568	Hydrophilic surface: 171.632

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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Parent related molecule:

MMs01182376
COMGENEX-ZINC06687848