MMsINC Database Search


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MMsINC code: MMs02103948

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₂S

SMILES:

s1c(nc(C)c1C(=O)Nc1ccc(OC(F)(F)F)cc1)-c1ccccc1

InChI:

InChI=1/C18H13F3N2O2S/c1-11-15(26-17(22-11)12-5-3-2-4-6-12)16(24)23-13-7-9-14(10-8-13)25-18(19,20)21/h2-10H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9527 kcal/mol

Physical Properties
Molecular Weight: 378.374 g/mol	logS: -6.5658	SlogP: 5.68932	Reactive groups: 0

Topological Properties
Globularity: 0.0154383	Sterimol/B1: 2.11261	Sterimol/B2: 2.38071	Sterimol/B3: 3.86843
Sterimol/B4: 7.54193	Sterimol/L: 20.1594

Surface and Volume Properties
Accessible surface: 595.844	Positive charged surface: 271.065	Negative charged surface: 324.778	Volume: 315.625
Hydrophobic surface: 431.596	Hydrophilic surface: 164.248

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.