MMsINC Database Search


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MMsINC code: MMs03231018

Type: Neutral
Formula: C₂₀H₁₃FOS

SMILES:

s1cccc1\C=C/1\C(c2c(C\1=O)c(F)ccc2)c1ccccc1

InChI:

InChI=1/C20H13FOS/c21-17-10-4-9-15-18(13-6-2-1-3-7-13)16(20(22)19(15)17)12-14-8-5-11-23-14/h1-12,18H/b16-12-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3167 kcal/mol

Physical Properties
Molecular Weight: 320.387 g/mol	logS: -5.90108	SlogP: 5.299	Reactive groups: 1

Topological Properties
Globularity: 0.162849	Sterimol/B1: 2.34926	Sterimol/B2: 3.25395	Sterimol/B3: 4.70077
Sterimol/B4: 9.52393	Sterimol/L: 13.6701

Surface and Volume Properties
Accessible surface: 532.656	Positive charged surface: 266.292	Negative charged surface: 266.363	Volume: 295.375
Hydrophobic surface: 512.343	Hydrophilic surface: 20.313

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.