MMsINC Database Search


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MMsINC code: MMs02380486

Type: Neutral
Formula: C₁₁H₁₀F₃IN₂S

SMILES:

ICC1SC(=NC1)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C11H10F3IN2S/c12-11(13,14)7-2-1-3-8(4-7)17-10-16-6-9(5-15)18-10/h1-4,9H,5-6H2,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9518 kcal/mol

Physical Properties
Molecular Weight: 386.179 g/mol	logS: -5.74324	SlogP: 4.3352	Reactive groups: 1

Topological Properties
Globularity: 0.0547004	Sterimol/B1: 3.14415	Sterimol/B2: 3.27351	Sterimol/B3: 3.69305
Sterimol/B4: 5.77263	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 488.515	Positive charged surface: 197.388	Negative charged surface: 291.127	Volume: 248.875
Hydrophobic surface: 322.045	Hydrophilic surface: 166.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.