MMsINC Database Search


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MMsINC code: MMs01508956

Type: Neutral
Formula: C₁₉H₁₄F₂N₂O₂S

SMILES:

S(C1CCCC1=O)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C19H14F2N2O2S/c20-11-8-9-15(13(21)10-11)23-18(25)12-4-1-2-5-14(12)22-19(23)26-17-7-3-6-16(17)24/h1-2,4-5,8-10,17H,3,6-7H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3041 kcal/mol

Physical Properties
Molecular Weight: 372.395 g/mol	logS: -6.31277	SlogP: 4.4675	Reactive groups: 0

Topological Properties
Globularity: 0.127036	Sterimol/B1: 2.59864	Sterimol/B2: 3.64286	Sterimol/B3: 3.79782
Sterimol/B4: 11.4326	Sterimol/L: 12.2956

Surface and Volume Properties
Accessible surface: 572.073	Positive charged surface: 308.343	Negative charged surface: 263.73	Volume: 318.25
Hydrophobic surface: 500.317	Hydrophilic surface: 71.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.