MMsINC Database Search


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MMsINC code: MMs00162863

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCc1ccccc1F)c1ccccc1

InChI:

InChI=1/C19H21FN2O3S/c20-17-10-5-4-7-15(17)12-13-21-19(23)18-11-6-14-22(18)26(24,25)16-8-2-1-3-9-16/h1-5,7-10,18H,6,11-14H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1349 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.14774	SlogP: 2.33767	Reactive groups: 0

Topological Properties
Globularity: 0.0628331	Sterimol/B1: 2.22347	Sterimol/B2: 2.46289	Sterimol/B3: 5.29758
Sterimol/B4: 9.08098	Sterimol/L: 17.429

Surface and Volume Properties
Accessible surface: 623.263	Positive charged surface: 362.139	Negative charged surface: 261.123	Volume: 342.875
Hydrophobic surface: 550.156	Hydrophilic surface: 73.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.