MMsINC Database Search


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MMsINC code: MMs02156227

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂OS

SMILES:

Clc1cc(C(F)(F)F)c(N2C(SCC2=O)c2cccnc2)cc1

InChI:

InChI=1/C15H10ClF3N2OS/c16-10-3-4-12(11(6-10)15(17,18)19)21-13(22)8-23-14(21)9-2-1-5-20-7-9/h1-7,14H,8H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2009 kcal/mol

Physical Properties
Molecular Weight: 358.771 g/mol	logS: -4.80303	SlogP: 4.9394	Reactive groups: 0

Topological Properties
Globularity: 0.375781	Sterimol/B1: 2.71489	Sterimol/B2: 5.055	Sterimol/B3: 6.08245
Sterimol/B4: 6.15701	Sterimol/L: 11.1042

Surface and Volume Properties
Accessible surface: 492.862	Positive charged surface: 210.408	Negative charged surface: 282.455	Volume: 281.125
Hydrophobic surface: 335.902	Hydrophilic surface: 156.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.