MMsINC Database Search


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MMsINC code: MMs01998472

Type: Neutral
Formula: C₁₃H₁₂F₂N₂O₃S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccc(F)cc2F)C(=O)C1C

InChI:

InChI=1/C13H12F2N2O3S/c1-7-13(20)17(12(19)6-21-7)5-11(18)16-10-3-2-8(14)4-9(10)15/h2-4,7H,5-6H2,1H3,(H,16,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2457 kcal/mol

Physical Properties
Molecular Weight: 314.312 g/mol	logS: -4.09875	SlogP: 1.3938	Reactive groups: 0

Topological Properties
Globularity: 0.140076	Sterimol/B1: 1.97884	Sterimol/B2: 4.07364	Sterimol/B3: 4.10641
Sterimol/B4: 6.93786	Sterimol/L: 13.7246

Surface and Volume Properties
Accessible surface: 498.456	Positive charged surface: 269.922	Negative charged surface: 228.534	Volume: 254.875
Hydrophobic surface: 347.594	Hydrophilic surface: 150.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.