MMsINC Database Search


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MMsINC code: MMs00903481

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C(=O)Nc2cccc(C)c2C)c(F)cc1

InChI:

InChI=1/C23H23FN2O3S/c1-16-7-6-10-22(17(16)2)26-23(27)20-15-19(11-12-21(20)24)30(28,29)25-14-13-18-8-4-3-5-9-18/h3-12,15,25H,13-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5293 kcal/mol

Physical Properties
Molecular Weight: 426.512 g/mol	logS: -5.95159	SlogP: 4.21581	Reactive groups: 0

Topological Properties
Globularity: 0.0966579	Sterimol/B1: 3.14248	Sterimol/B2: 3.25094	Sterimol/B3: 5.88842
Sterimol/B4: 6.42437	Sterimol/L: 20.1591

Surface and Volume Properties
Accessible surface: 705.674	Positive charged surface: 376.871	Negative charged surface: 328.803	Volume: 393
Hydrophobic surface: 593.736	Hydrophilic surface: 111.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.