MMsINC Database Search


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MMsINC code: MMs01297581

Type: Neutral
Formula: C₁₆H₁₀F₅N₃S

SMILES:

S(c1c(F)c(F)c(F)c(F)c1F)c1c(nn(c1N)-c1ccccc1)C

InChI:

InChI=1/C16H10F5N3S/c1-7-14(16(22)24(23-7)8-5-3-2-4-6-8)25-15-12(20)10(18)9(17)11(19)13(15)21/h2-6H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2674 kcal/mol

Physical Properties
Molecular Weight: 371.333 g/mol	logS: -6.20448	SlogP: 4.60962	Reactive groups: 0

Topological Properties
Globularity: 0.128697	Sterimol/B1: 2.12423	Sterimol/B2: 3.69803	Sterimol/B3: 4.58811
Sterimol/B4: 8.26795	Sterimol/L: 14.6854

Surface and Volume Properties
Accessible surface: 526.389	Positive charged surface: 223.915	Negative charged surface: 302.474	Volume: 288.125
Hydrophobic surface: 483.89	Hydrophilic surface: 42.499

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.