MMsINC Database Search


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MMsINC code: MMs00587953

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C18H15FN2O2S/c1-2-23-15-9-3-12(4-10-15)11-16-17(22)21-18(24-16)20-14-7-5-13(19)6-8-14/h3-11H,2H2,1H3,(H,20,21,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7912 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.68186	SlogP: 4.3068	Reactive groups: 0

Topological Properties
Globularity: 0.0171681	Sterimol/B1: 2.64672	Sterimol/B2: 3.033	Sterimol/B3: 3.32963
Sterimol/B4: 6.88515	Sterimol/L: 19.2741

Surface and Volume Properties
Accessible surface: 596.572	Positive charged surface: 323.699	Negative charged surface: 272.873	Volume: 310.375
Hydrophobic surface: 453.694	Hydrophilic surface: 142.878

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