MMsINC Database Search


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MMsINC code: MMs01672705

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₃S

SMILES:

S(CC(OC)=O)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C17H12F2N2O3S/c1-24-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21(17)14-7-6-10(18)8-12(14)19/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7929 kcal/mol

Physical Properties
Molecular Weight: 362.356 g/mol	logS: -5.95529	SlogP: 3.5189	Reactive groups: 1

Topological Properties
Globularity: 0.0743549	Sterimol/B1: 3.63137	Sterimol/B2: 3.86174	Sterimol/B3: 4.57644
Sterimol/B4: 9.37966	Sterimol/L: 14.9235

Surface and Volume Properties
Accessible surface: 579.947	Positive charged surface: 324.106	Negative charged surface: 255.84	Volume: 302.75
Hydrophobic surface: 479.898	Hydrophilic surface: 100.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.