MMsINC Database Search


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MMsINC code: MMs02121173

Type: Neutral
Formula: C₁₆H₁₃F₃N₂S

SMILES:

S1Cc2c(N=C1NCc1cc(ccc1)C(F)(F)F)cccc2

InChI:

InChI=1/C16H13F3N2S/c17-16(18,19)13-6-3-4-11(8-13)9-20-15-21-14-7-2-1-5-12(14)10-22-15/h1-8H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3701 kcal/mol

Physical Properties
Molecular Weight: 322.354 g/mol	logS: -5.67643	SlogP: 5.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0544108	Sterimol/B1: 3.60266	Sterimol/B2: 3.6568	Sterimol/B3: 3.77409
Sterimol/B4: 4.60946	Sterimol/L: 16.8108

Surface and Volume Properties
Accessible surface: 540.028	Positive charged surface: 256.371	Negative charged surface: 283.657	Volume: 277.375
Hydrophobic surface: 354.057	Hydrophilic surface: 185.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.