MMsINC Database Search


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MMsINC code: MMs02103699

Type: Neutral
Formula: C₁₆H₁₆ClF₃N₂OS

SMILES:

Clc1ccc(cc1)C(NC(=O)c1sc(nc1C(F)(F)F)C)C(C)C

InChI:

InChI=1/C16H16ClF3N2OS/c1-8(2)12(10-4-6-11(17)7-5-10)22-15(23)13-14(16(18,19)20)21-9(3)24-13/h4-8,12H,1-3H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2396 kcal/mol

Physical Properties
Molecular Weight: 376.83 g/mol	logS: -4.98826	SlogP: 5.65782	Reactive groups: 0

Topological Properties
Globularity: 0.126272	Sterimol/B1: 3.27617	Sterimol/B2: 4.08869	Sterimol/B3: 4.26363
Sterimol/B4: 6.78886	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 576.901	Positive charged surface: 247.53	Negative charged surface: 329.371	Volume: 312.875
Hydrophobic surface: 416.938	Hydrophilic surface: 159.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.