MMsINC Database Search


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MMsINC code: MMs02835259

Type: Neutral
Formula: C₂₃H₁₈FNO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCc2ccccc2F)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C23H18FNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-18-8-10-20(11-9-18)28-16-19-4-2-3-5-23(19)24/h2-14H,16H2,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9235 kcal/mol

Physical Properties
Molecular Weight: 407.465 g/mol	logS: -6.82939	SlogP: 5.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0611322	Sterimol/B1: 2.43985	Sterimol/B2: 2.76078	Sterimol/B3: 5.86806
Sterimol/B4: 7.05916	Sterimol/L: 21.342

Surface and Volume Properties
Accessible surface: 677.948	Positive charged surface: 327.598	Negative charged surface: 350.35	Volume: 371.125
Hydrophobic surface: 569.656	Hydrophilic surface: 108.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.