MMsINC Database Search


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MMsINC code: MMs03329270

Type: Neutral
Formula: C₁₁H₁₀ClF₃N₂S

SMILES:

Clc1ccc(NC(=S)NCC=C)cc1C(F)(F)F

InChI:

InChI=1/C11H10ClF3N2S/c1-2-5-16-10(18)17-7-3-4-9(12)8(6-7)11(13,14)15/h2-4,6H,1,5H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6932 kcal/mol

Physical Properties
Molecular Weight: 294.728 g/mol	logS: -4.9319	SlogP: 4.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0282843	Sterimol/B1: 2.33572	Sterimol/B2: 3.56214	Sterimol/B3: 4.10153
Sterimol/B4: 4.44955	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 481.149	Positive charged surface: 190.028	Negative charged surface: 291.12	Volume: 235.375
Hydrophobic surface: 235.054	Hydrophilic surface: 246.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.