MMsINC Database Search


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MMsINC code: MMs00988139

Type: Neutral
Formula: C₁₅H₁₈FNO₃S

SMILES:

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

InChI:

InChI=1/C15H18FNO3S/c1-2-3-4-15(18)17(13-7-5-12(16)6-8-13)14-9-10-21(19,20)11-14/h5-10,14H,2-4,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.907 kcal/mol

Physical Properties
Molecular Weight: 311.377 g/mol	logS: -3.54811	SlogP: 2.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0763346	Sterimol/B1: 3.35422	Sterimol/B2: 3.65656	Sterimol/B3: 3.84601
Sterimol/B4: 7.32431	Sterimol/L: 14.9375

Surface and Volume Properties
Accessible surface: 497.979	Positive charged surface: 273.718	Negative charged surface: 224.261	Volume: 273
Hydrophobic surface: 379.159	Hydrophilic surface: 118.82

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.