MMsINC Database Search


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MMsINC code: MMs03245269

Type: Neutral
Formula: C₁₆H₉ClF₃N₃S₂

SMILES:

Clc1cc(cnc1Sc1nc(ccn1)\C=C\c1sccc1)C(F)(F)F

InChI:

InChI=1/C16H9ClF3N3S2/c17-13-8-10(16(18,19)20)9-22-14(13)25-15-21-6-5-11(23-15)3-4-12-2-1-7-24-12/h1-9H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6139 kcal/mol

Physical Properties
Molecular Weight: 399.848 g/mol	logS: -6.78557	SlogP: 6.2384	Reactive groups: 0

Topological Properties
Globularity: 0.00312369	Sterimol/B1: 2.18513	Sterimol/B2: 2.81604	Sterimol/B3: 4.67297
Sterimol/B4: 5.70724	Sterimol/L: 19.419

Surface and Volume Properties
Accessible surface: 592.946	Positive charged surface: 223.103	Negative charged surface: 369.844	Volume: 315.625
Hydrophobic surface: 423.316	Hydrophilic surface: 169.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.