MMsINC Database Search


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MMsINC code: MMs01404481

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₂S

SMILES:

S(CC(=O)NCC(F)(F)F)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C16H18F3N3O2S/c1-3-10(2)22-14(24)11-6-4-5-7-12(11)21-15(22)25-8-13(23)20-9-16(17,18)19/h4-7,10H,3,8-9H2,1-2H3,(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4186 kcal/mol

Physical Properties
Molecular Weight: 373.399 g/mol	logS: -5.24505	SlogP: 3.76	Reactive groups: 0

Topological Properties
Globularity: 0.0755832	Sterimol/B1: 2.31759	Sterimol/B2: 2.75846	Sterimol/B3: 6.1026
Sterimol/B4: 9.30093	Sterimol/L: 16.1237

Surface and Volume Properties
Accessible surface: 596.119	Positive charged surface: 316.04	Negative charged surface: 280.079	Volume: 317
Hydrophobic surface: 360.496	Hydrophilic surface: 235.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.