MMsINC Database Search


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MMsINC code: MMs01635158

Type: Neutral
Formula: C₁₉H₁₇F₃N₂OS

SMILES:

S1c2c(N(c3c1cccc3)CC(=O)N1CCCC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C19H17F3N2OS/c20-19(21,22)13-7-8-17-15(11-13)24(12-18(25)23-9-3-4-10-23)14-5-1-2-6-16(14)26-17/h1-2,5-8,11H,3-4,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.033 kcal/mol

Physical Properties
Molecular Weight: 378.418 g/mol	logS: -5.41571	SlogP: 5.242	Reactive groups: 0

Topological Properties
Globularity: 0.084384	Sterimol/B1: 2.84595	Sterimol/B2: 2.92865	Sterimol/B3: 3.76873
Sterimol/B4: 10.9279	Sterimol/L: 13.7152

Surface and Volume Properties
Accessible surface: 575.3	Positive charged surface: 301.437	Negative charged surface: 273.863	Volume: 325.25
Hydrophobic surface: 417.462	Hydrophilic surface: 157.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.