MMsINC Database Search


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MMsINC code: MMs01946897

Type: Neutral
Formula: C₁₉H₂₀F₃NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H20F3NO4S/c1-12-14-11-17(27-3)16(26-2)10-13(14)8-9-23(12)28(24,25)18-7-5-4-6-15(18)19(20,21)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0408 kcal/mol

Physical Properties
Molecular Weight: 415.432 g/mol	logS: -4.73473	SlogP: 4.43757	Reactive groups: 0

Topological Properties
Globularity: 0.113376	Sterimol/B1: 3.11926	Sterimol/B2: 4.40437	Sterimol/B3: 5.67531
Sterimol/B4: 5.80074	Sterimol/L: 16.7536

Surface and Volume Properties
Accessible surface: 600.637	Positive charged surface: 357.196	Negative charged surface: 243.441	Volume: 348
Hydrophobic surface: 443.893	Hydrophilic surface: 156.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.