MMsINC Database Search


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MMsINC code: MMs01280873

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C19H21FN2O3S/c20-18-10-3-2-7-16(18)14-21-19(23)15-8-6-9-17(13-15)26(24,25)22-11-4-1-5-12-22/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2266 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.2616	SlogP: 3.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0559393	Sterimol/B1: 2.4047	Sterimol/B2: 3.42155	Sterimol/B3: 5.87562
Sterimol/B4: 5.89019	Sterimol/L: 18.87

Surface and Volume Properties
Accessible surface: 622.248	Positive charged surface: 361.901	Negative charged surface: 260.347	Volume: 339.875
Hydrophobic surface: 523.195	Hydrophilic surface: 99.053

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.