MMsINC Database Search


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MMsINC code: MMs00208648

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂S₂

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccc(SC(F)F)cc1)cccc2

InChI:

InChI=1/C17H14F2N2O2S2/c18-17(19)24-11-7-5-10(6-8-11)20-15(22)9-14-16(23)21-12-3-1-2-4-13(12)25-14/h1-8,14,17H,9H2,(H,20,22)(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8794 kcal/mol

Physical Properties
Molecular Weight: 380.439 g/mol	logS: -5.74083	SlogP: 4.8628	Reactive groups: 0

Topological Properties
Globularity: 0.0723407	Sterimol/B1: 2.36643	Sterimol/B2: 3.29131	Sterimol/B3: 5.06813
Sterimol/B4: 6.68918	Sterimol/L: 16.5371

Surface and Volume Properties
Accessible surface: 581.52	Positive charged surface: 277.973	Negative charged surface: 303.547	Volume: 316.625
Hydrophobic surface: 338.459	Hydrophilic surface: 243.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.