MMsINC Database Search


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MMsINC code: MMs01008060

Type: Neutral
Formula: C₁₃H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(N(C)C)N1CCC(=CC1)c1ccc(F)cc1

InChI:

InChI=1/C13H17FN2O2S/c1-15(2)19(17,18)16-9-7-12(8-10-16)11-3-5-13(14)6-4-11/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.02961 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -1.8565	SlogP: 1.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0770547	Sterimol/B1: 2.24675	Sterimol/B2: 3.64186	Sterimol/B3: 3.68485
Sterimol/B4: 4.9754	Sterimol/L: 15.4447

Surface and Volume Properties
Accessible surface: 489.073	Positive charged surface: 327.125	Negative charged surface: 161.949	Volume: 257.125
Hydrophobic surface: 422.158	Hydrophilic surface: 66.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.