MMsINC Database Search


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MMsINC code: MMs00988140

Type: Neutral
Formula: C₁₅H₁₈FNO₃S

SMILES:

S1(=O)(=O)CC(N(C(=O)C(C)(C)C)c2ccc(F)cc2)C=C1

InChI:

InChI=1/C15H18FNO3S/c1-15(2,3)14(18)17(12-6-4-11(16)5-7-12)13-8-9-21(19,20)10-13/h4-9,13H,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.015 kcal/mol

Physical Properties
Molecular Weight: 311.377 g/mol	logS: -2.92121	SlogP: 2.5155	Reactive groups: 0

Topological Properties
Globularity: 0.171776	Sterimol/B1: 3.4806	Sterimol/B2: 3.65443	Sterimol/B3: 3.76999
Sterimol/B4: 7.82016	Sterimol/L: 12.5498

Surface and Volume Properties
Accessible surface: 482.553	Positive charged surface: 241.341	Negative charged surface: 241.211	Volume: 271.75
Hydrophobic surface: 342.259	Hydrophilic surface: 140.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.