MMsINC Database Search


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MMsINC code: MMs00682138

Type: Neutral
Formula: C₂₀H₁₈FNO₃S

SMILES:

S1\C(=C\c2ccc(OCc3ccccc3F)cc2)\C(=O)N(CCC)C1=O

InChI:

InChI=1/C20H18FNO3S/c1-2-11-22-19(23)18(26-20(22)24)12-14-7-9-16(10-8-14)25-13-15-5-3-4-6-17(15)21/h3-10,12H,2,11,13H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0112 kcal/mol

Physical Properties
Molecular Weight: 371.432 g/mol	logS: -5.62691	SlogP: 5.1174	Reactive groups: 0

Topological Properties
Globularity: 0.0120394	Sterimol/B1: 2.47918	Sterimol/B2: 3.3551	Sterimol/B3: 3.95076
Sterimol/B4: 5.50084	Sterimol/L: 21.38

Surface and Volume Properties
Accessible surface: 629.471	Positive charged surface: 339.099	Negative charged surface: 290.372	Volume: 338.625
Hydrophobic surface: 497.231	Hydrophilic surface: 132.24

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.