MMsINC Database Search


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MMsINC code: MMs00702583

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₂S

SMILES:

S(CCC(=O)Nc1cc(F)ccc1)CCC(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C18H18F2N2O2S/c19-13-3-1-5-15(11-13)21-17(23)7-9-25-10-8-18(24)22-16-6-2-4-14(20)12-16/h1-6,11-12H,7-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.427 kcal/mol

Physical Properties
Molecular Weight: 364.416 g/mol	logS: -4.92908	SlogP: 4.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0160101	Sterimol/B1: 2.097	Sterimol/B2: 2.3919	Sterimol/B3: 3.81549
Sterimol/B4: 5.82903	Sterimol/L: 22.31

Surface and Volume Properties
Accessible surface: 648.741	Positive charged surface: 370.173	Negative charged surface: 278.569	Volume: 328
Hydrophobic surface: 532.495	Hydrophilic surface: 116.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.