MMsINC Database Search


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MMsINC code: MMs01491101

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccccc1OC)c1ccccc1F

InChI:

InChI=1/C23H23FN2O4S/c1-30-21-13-7-5-11-19(21)15-25-23(27)17-26(16-18-9-3-2-4-10-18)31(28,29)22-14-8-6-12-20(22)24/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.112 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -5.35217	SlogP: 3.8744	Reactive groups: 0

Topological Properties
Globularity: 0.0730086	Sterimol/B1: 2.1673	Sterimol/B2: 3.99053	Sterimol/B3: 5.88734
Sterimol/B4: 10.2329	Sterimol/L: 16.8178

Surface and Volume Properties
Accessible surface: 698.972	Positive charged surface: 421.708	Negative charged surface: 277.264	Volume: 403.875
Hydrophobic surface: 612.022	Hydrophilic surface: 86.95

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

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Ions/Tautomers related molecules: no related molecules available.