MMsINC Database Search


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MMsINC code: MMs02174261

Type: Neutral
Formula: C₁₄H₁₄F₃NO₂S

SMILES:

S(Cc1cc(ccc1)C(F)(F)F)CCN1C(=O)CCC1=O

InChI:

InChI=1/C14H14F3NO2S/c15-14(16,17)11-3-1-2-10(8-11)9-21-7-6-18-12(19)4-5-13(18)20/h1-3,8H,4-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4666 kcal/mol

Physical Properties
Molecular Weight: 317.331 g/mol	logS: -3.77344	SlogP: 3.6655	Reactive groups: 0

Topological Properties
Globularity: 0.0328906	Sterimol/B1: 2.45079	Sterimol/B2: 3.06862	Sterimol/B3: 3.15628
Sterimol/B4: 6.09226	Sterimol/L: 16.6778

Surface and Volume Properties
Accessible surface: 532.912	Positive charged surface: 260.405	Negative charged surface: 272.507	Volume: 266.375
Hydrophobic surface: 317.54	Hydrophilic surface: 215.372

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

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Ions/Tautomers related molecules: no related molecules available.