MMsINC Database Search


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MMsINC code: MMs02609705

Type: Neutral
Formula: C₁₈H₁₄FNO₂S

SMILES:

s1cc(cc1C(=O)Nc1ccc(F)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H14FNO2S/c1-22-16-8-2-12(3-9-16)13-10-17(23-11-13)18(21)20-15-6-4-14(19)5-7-15/h2-11H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8251 kcal/mol

Physical Properties
Molecular Weight: 327.379 g/mol	logS: -5.93328	SlogP: 4.8151	Reactive groups: 0

Topological Properties
Globularity: 0.00897669	Sterimol/B1: 2.49617	Sterimol/B2: 2.5156	Sterimol/B3: 2.92253
Sterimol/B4: 6.57576	Sterimol/L: 19.243

Surface and Volume Properties
Accessible surface: 571.665	Positive charged surface: 285.205	Negative charged surface: 286.46	Volume: 297.25
Hydrophobic surface: 518.012	Hydrophilic surface: 53.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.