MMsINC Database Search


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MMsINC code: MMs00736814

Type: Neutral
Formula: C₁₅H₁₁ClF₃NOS

SMILES:

Clc1cccc(F)c1CSCC(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C15H11ClF3NOS/c16-11-2-1-3-12(17)10(11)7-22-8-15(21)20-9-4-5-13(18)14(19)6-9/h1-6H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5892 kcal/mol

Physical Properties
Molecular Weight: 345.772 g/mol	logS: -5.96598	SlogP: 4.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0513663	Sterimol/B1: 3.37492	Sterimol/B2: 3.39735	Sterimol/B3: 4.5177
Sterimol/B4: 5.22324	Sterimol/L: 17.5027

Surface and Volume Properties
Accessible surface: 546.47	Positive charged surface: 246.039	Negative charged surface: 300.431	Volume: 278.875
Hydrophobic surface: 474.124	Hydrophilic surface: 72.346

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

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Ions/Tautomers related molecules: no related molecules available.