MMsINC Database Search


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MMsINC code: MMs01530072

Type: Neutral
Formula: C₁₃H₁₆F₃NO₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(F)(F)F)c1ccc(OC)cc1

InChI:

InChI=1/C13H16F3NO3S/c1-20-11-4-6-12(7-5-11)21(18,19)17-8-2-3-10(9-17)13(14,15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2005 kcal/mol

Physical Properties
Molecular Weight: 323.335 g/mol	logS: -3.06052	SlogP: 3.0781	Reactive groups: 0

Topological Properties
Globularity: 0.200614	Sterimol/B1: 2.7895	Sterimol/B2: 4.16427	Sterimol/B3: 4.60057
Sterimol/B4: 6.13164	Sterimol/L: 13.8379

Surface and Volume Properties
Accessible surface: 489.184	Positive charged surface: 271.631	Negative charged surface: 217.553	Volume: 262.125
Hydrophobic surface: 326.839	Hydrophilic surface: 162.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.