MMsINC Database Search


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MMsINC code: MMs02272433

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OCC(F)(F)F)=O

InChI:

InChI=1/C15H11ClF3NO3S/c1-8-10(4-5-22-8)13(24)20-9-2-3-12(16)11(6-9)14(21)23-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.235 kcal/mol

Physical Properties
Molecular Weight: 377.77 g/mol	logS: -6.70088	SlogP: 5.16802	Reactive groups: 0

Topological Properties
Globularity: 0.0668167	Sterimol/B1: 2.3309	Sterimol/B2: 3.06934	Sterimol/B3: 4.62159
Sterimol/B4: 8.58885	Sterimol/L: 14.103

Surface and Volume Properties
Accessible surface: 564.958	Positive charged surface: 216.159	Negative charged surface: 348.799	Volume: 295.125
Hydrophobic surface: 369.674	Hydrophilic surface: 195.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.