MMsINC Database Search


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MMsINC code: MMs03180412

Type: Neutral
Formula: C₁₇H₁₅F₂NOS

SMILES:

S1CCN(C(=O)Cc2ccc(F)cc2)C1c1ccccc1F

InChI:

InChI=1/C17H15F2NOS/c18-13-7-5-12(6-8-13)11-16(21)20-9-10-22-17(20)14-3-1-2-4-15(14)19/h1-8,17H,9-11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1227 kcal/mol

Physical Properties
Molecular Weight: 319.375 g/mol	logS: -4.8658	SlogP: 3.87697	Reactive groups: 0

Topological Properties
Globularity: 0.135857	Sterimol/B1: 2.37131	Sterimol/B2: 3.16195	Sterimol/B3: 4.86564
Sterimol/B4: 7.82523	Sterimol/L: 13.4878

Surface and Volume Properties
Accessible surface: 528.894	Positive charged surface: 284.966	Negative charged surface: 243.928	Volume: 285.25
Hydrophobic surface: 471.283	Hydrophilic surface: 57.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.