MMsINC Database Search


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MMsINC code: MMs02782869

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S

SMILES:

s1c(c(nc1NC(=O)c1ccc(F)cc1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H17FN2O2S/c1-28-19-13-9-16(10-14-19)21-20(15-5-3-2-4-6-15)25-23(29-21)26-22(27)17-7-11-18(24)12-8-17/h2-14H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.523 kcal/mol

Physical Properties
Molecular Weight: 404.465 g/mol	logS: -7.96196	SlogP: 5.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0275863	Sterimol/B1: 2.51398	Sterimol/B2: 3.45626	Sterimol/B3: 4.12966
Sterimol/B4: 7.51925	Sterimol/L: 20.5776

Surface and Volume Properties
Accessible surface: 656.609	Positive charged surface: 368.136	Negative charged surface: 288.473	Volume: 371.75
Hydrophobic surface: 591.55	Hydrophilic surface: 65.059

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.