MMsINC Database Search


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MMsINC code: MMs01387261

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃S

SMILES:

Clc1ccccc1S(=O)(=O)CCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO3S/c17-13-6-1-2-7-14(13)25(23,24)9-8-15(22)21-12-5-3-4-11(10-12)16(18,19)20/h1-7,10H,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9349 kcal/mol

Physical Properties
Molecular Weight: 391.797 g/mol	logS: -5.19476	SlogP: 4.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0443116	Sterimol/B1: 2.30113	Sterimol/B2: 4.23942	Sterimol/B3: 4.78485
Sterimol/B4: 5.45537	Sterimol/L: 18.1285

Surface and Volume Properties
Accessible surface: 583.864	Positive charged surface: 226.364	Negative charged surface: 357.499	Volume: 304.375
Hydrophobic surface: 385.563	Hydrophilic surface: 198.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.