MMsINC Database Search


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MMsINC code: MMs02097345

Type: Neutral
Formula: C₁₇H₁₄F₃NO₃S

SMILES:

S(=O)(=O)(CC(C(=O)Nc1ccc(cc1)C(F)(F)F)=C)c1ccccc1

InChI:

InChI=1/C17H14F3NO3S/c1-12(11-25(23,24)15-5-3-2-4-6-15)16(22)21-14-9-7-13(8-10-14)17(18,19)20/h2-10H,1,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9294 kcal/mol

Physical Properties
Molecular Weight: 369.363 g/mol	logS: -5.08437	SlogP: 3.9855	Reactive groups: 0

Topological Properties
Globularity: 0.0452034	Sterimol/B1: 2.18192	Sterimol/B2: 2.56127	Sterimol/B3: 4.13718
Sterimol/B4: 8.83524	Sterimol/L: 16.8939

Surface and Volume Properties
Accessible surface: 567.94	Positive charged surface: 231.195	Negative charged surface: 336.745	Volume: 306.125
Hydrophobic surface: 361.163	Hydrophilic surface: 206.777

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.