MMsINC Database Search


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MMsINC code: MMs01687682

Type: Neutral
Formula: C₁₈H₁₁ClF₃NOS

SMILES:

Clc1c2c(cccc2SCC(=O)Nc2ccc(F)c(F)c2F)ccc1

InChI:

InChI=1/C18H11ClF3NOS/c19-11-5-1-3-10-4-2-6-14(16(10)11)25-9-15(24)23-13-8-7-12(20)17(21)18(13)22/h1-8H,9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.99 kcal/mol

Physical Properties
Molecular Weight: 381.805 g/mol	logS: -7.89982	SlogP: 5.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0106372	Sterimol/B1: 2.46643	Sterimol/B2: 2.55878	Sterimol/B3: 2.9148
Sterimol/B4: 7.3363	Sterimol/L: 17.8844

Surface and Volume Properties
Accessible surface: 566.709	Positive charged surface: 248.147	Negative charged surface: 307.49	Volume: 306
Hydrophobic surface: 512.71	Hydrophilic surface: 53.999

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.