MMsINC Database Search


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MMsINC code: MMs02206543

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1c2c(ccc1)cccc2)/c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C23H17FN2O2S/c24-19-15-13-18(14-16-19)23(26-29(27,28)20-9-2-1-3-10-20)25-22-12-6-8-17-7-4-5-11-21(17)22/h1-16H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.147 kcal/mol

Physical Properties
Molecular Weight: 404.465 g/mol	logS: -7.66945	SlogP: 5.2265	Reactive groups: 0

Topological Properties
Globularity: 0.113002	Sterimol/B1: 2.49577	Sterimol/B2: 3.61243	Sterimol/B3: 3.80327
Sterimol/B4: 11.7282	Sterimol/L: 14.6212

Surface and Volume Properties
Accessible surface: 627.792	Positive charged surface: 306.471	Negative charged surface: 311.667	Volume: 363.375
Hydrophobic surface: 582.097	Hydrophilic surface: 45.695

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.