MMsINC Database Search


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MMsINC code: MMs02110706

Type: Neutral
Formula: C₁₂H₁₀ClF₃N₄S

SMILES:

Clc1cc(cnc1SC(C)c1nc(ncc1)N)C(F)(F)F

InChI:

InChI=1/C12H10ClF3N4S/c1-6(9-2-3-18-11(17)20-9)21-10-8(13)4-7(5-19-10)12(14,15)16/h2-6H,1H3,(H2,17,18,20)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1914 kcal/mol

Physical Properties
Molecular Weight: 334.753 g/mol	logS: -4.72375	SlogP: 4.3863	Reactive groups: 0

Topological Properties
Globularity: 0.0753519	Sterimol/B1: 1.969	Sterimol/B2: 3.0577	Sterimol/B3: 5.22248
Sterimol/B4: 5.5969	Sterimol/L: 15.3268

Surface and Volume Properties
Accessible surface: 518.056	Positive charged surface: 254.754	Negative charged surface: 263.302	Volume: 260.125
Hydrophobic surface: 263.939	Hydrophilic surface: 254.117

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.