MMsINC Database Search


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MMsINC code: MMs00285446

Type: Neutral
Formula: C₁₄H₁₃F₂NO₃S

SMILES:

S(=O)(=O)(NCCOc1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C14H13F2NO3S/c15-11-1-5-13(6-2-11)20-10-9-17-21(18,19)14-7-3-12(16)4-8-14/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1993 kcal/mol

Physical Properties
Molecular Weight: 313.324 g/mol	logS: -3.65754	SlogP: 2.3221	Reactive groups: 0

Topological Properties
Globularity: 0.0782298	Sterimol/B1: 2.70393	Sterimol/B2: 3.87401	Sterimol/B3: 4.67764
Sterimol/B4: 5.99929	Sterimol/L: 15.9092

Surface and Volume Properties
Accessible surface: 523.803	Positive charged surface: 257.883	Negative charged surface: 265.92	Volume: 259.625
Hydrophobic surface: 440.197	Hydrophilic surface: 83.606

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.