MMsINC Database Search


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MMsINC code: MMs01979071

Type: Neutral
Formula: C₁₂H₁₆FNO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C12H16FNO3S/c1-2-17-12-9-10(5-6-11(12)13)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0199 kcal/mol

Physical Properties
Molecular Weight: 273.328 g/mol	logS: -2.52339	SlogP: 2.0089	Reactive groups: 0

Topological Properties
Globularity: 0.119791	Sterimol/B1: 2.47416	Sterimol/B2: 3.13338	Sterimol/B3: 4.56944
Sterimol/B4: 7.22822	Sterimol/L: 13.4196

Surface and Volume Properties
Accessible surface: 475.182	Positive charged surface: 300.846	Negative charged surface: 174.336	Volume: 242.375
Hydrophobic surface: 388.317	Hydrophilic surface: 86.865

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

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.