MMsINC Database Search


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MMsINC code: MMs00257515

Type: Neutral
Formula: C₁₇H₁₅F₃N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CN(C)C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C17H15F3N2OS/c1-21(2)10-16(23)22-12-5-3-4-6-14(12)24-15-8-7-11(9-13(15)22)17(18,19)20/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.33 kcal/mol

Physical Properties
Molecular Weight: 352.38 g/mol	logS: -4.86333	SlogP: 4.7078	Reactive groups: 0

Topological Properties
Globularity: 0.0678848	Sterimol/B1: 2.36765	Sterimol/B2: 3.06901	Sterimol/B3: 3.33327
Sterimol/B4: 9.6382	Sterimol/L: 13.0387

Surface and Volume Properties
Accessible surface: 539.234	Positive charged surface: 288.411	Negative charged surface: 250.823	Volume: 296.75
Hydrophobic surface: 381.815	Hydrophilic surface: 157.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.