MMsINC Database Search


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MMsINC code: MMs02978413

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C19H21FN2O3S/c1-3-12-21-19(23)14-22(13-16-6-4-5-7-18(16)20)26(24,25)17-10-8-15(2)9-11-17/h3-11H,1,12-14H2,2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9547 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.50404	SlogP: 2.89362	Reactive groups: 0

Topological Properties
Globularity: 0.0895468	Sterimol/B1: 2.54113	Sterimol/B2: 2.79652	Sterimol/B3: 5.13302
Sterimol/B4: 10.0255	Sterimol/L: 15.8106

Surface and Volume Properties
Accessible surface: 617.368	Positive charged surface: 358.24	Negative charged surface: 259.128	Volume: 350.375
Hydrophobic surface: 478.268	Hydrophilic surface: 139.1

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.