MMsINC Database Search


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MMsINC code: MMs00847138

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)N)c(F)cc1

InChI:

InChI=1/C12H15FN2O3S/c13-11-5-4-9(8-10(11)12(14)16)19(17,18)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9339 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -2.59969	SlogP: 1.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0855252	Sterimol/B1: 2.74518	Sterimol/B2: 3.64152	Sterimol/B3: 3.75254
Sterimol/B4: 6.47542	Sterimol/L: 13.543

Surface and Volume Properties
Accessible surface: 460.949	Positive charged surface: 280.527	Negative charged surface: 180.422	Volume: 241.5
Hydrophobic surface: 309.757	Hydrophilic surface: 151.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.