MMsINC Database Search


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MMsINC code: MMs01146136

Type: Neutral
Formula: C₁₉H₁₈F₃NO₃S

SMILES:

S1CCN(C(=O)c2c(OC)cccc2OC)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H18F3NO3S/c1-25-14-7-4-8-15(26-2)16(14)17(24)23-9-10-27-18(23)12-5-3-6-13(11-12)19(20,21)22/h3-8,11,18H,9-10H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.324 kcal/mol

Physical Properties
Molecular Weight: 397.417 g/mol	logS: -5.37168	SlogP: 5.0174	Reactive groups: 0

Topological Properties
Globularity: 0.148317	Sterimol/B1: 1.98032	Sterimol/B2: 4.36571	Sterimol/B3: 4.85081
Sterimol/B4: 8.76039	Sterimol/L: 14.9763

Surface and Volume Properties
Accessible surface: 594.734	Positive charged surface: 340.216	Negative charged surface: 254.518	Volume: 342.375
Hydrophobic surface: 422.65	Hydrophilic surface: 172.084

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.