MMsINC Database Search


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MMsINC code: MMs00899254

Type: Neutral
Formula: C₂₀H₁₈F₂N₂OS

SMILES:

S(c1ccc(F)cc1F)c1nc2c(cccc2)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C20H18F2N2OS/c1-3-12(2)23-20(25)15-11-19(24-17-7-5-4-6-14(15)17)26-18-9-8-13(21)10-16(18)22/h4-12H,3H2,1-2H3,(H,23,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.099 kcal/mol

Physical Properties
Molecular Weight: 372.439 g/mol	logS: -6.72222	SlogP: 5.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0828653	Sterimol/B1: 1.969	Sterimol/B2: 3.08527	Sterimol/B3: 5.61316
Sterimol/B4: 8.05404	Sterimol/L: 16.8751

Surface and Volume Properties
Accessible surface: 615.056	Positive charged surface: 322.354	Negative charged surface: 286.965	Volume: 340.125
Hydrophobic surface: 503.155	Hydrophilic surface: 111.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.