MMsINC Database Search


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MMsINC code: MMs02688441

Type: Neutral
Formula: C₁₆H₁₅F₂NO₂S

SMILES:

S(=O)(=O)(N1c2c(cc(F)cc2)CCC1C)c1ccc(F)cc1

InChI:

InChI=1/C16H15F2NO2S/c1-11-2-3-12-10-14(18)6-9-16(12)19(11)22(20,21)15-7-4-13(17)5-8-15/h4-11H,2-3H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.178 kcal/mol

Physical Properties
Molecular Weight: 323.363 g/mol	logS: -4.42511	SlogP: 3.49477	Reactive groups: 0

Topological Properties
Globularity: 0.127387	Sterimol/B1: 2.42875	Sterimol/B2: 3.74806	Sterimol/B3: 3.86222
Sterimol/B4: 8.30295	Sterimol/L: 12.7558

Surface and Volume Properties
Accessible surface: 485.984	Positive charged surface: 241.485	Negative charged surface: 244.499	Volume: 274
Hydrophobic surface: 425.643	Hydrophilic surface: 60.341

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