MMsINC Database Search


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MMsINC code: MMs01635254

Type: Neutral
Formula: C₁₅H₁₃F₂NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(F)c(F)cc1

InChI:

InChI=1/C15H13F2NO2S/c16-13-8-7-12(10-14(13)17)21(19,20)18-9-3-5-11-4-1-2-6-15(11)18/h1-2,4,6-8,10H,3,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3635 kcal/mol

Physical Properties
Molecular Weight: 309.336 g/mol	logS: -4.0979	SlogP: 3.10627	Reactive groups: 0

Topological Properties
Globularity: 0.119007	Sterimol/B1: 2.50297	Sterimol/B2: 3.0016	Sterimol/B3: 4.56051
Sterimol/B4: 7.29229	Sterimol/L: 12.6122

Surface and Volume Properties
Accessible surface: 474.8	Positive charged surface: 236.575	Negative charged surface: 238.225	Volume: 257.25
Hydrophobic surface: 421.94	Hydrophilic surface: 52.86

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.