MMsINC Database Search


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MMsINC code: MMs01524689

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c20-17-9-7-15(8-10-17)14-21-19(23)16-5-4-6-18(13-16)26(24,25)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3136 kcal/mol

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

Topological Properties
Globularity: 0.0579019	Sterimol/B1: 2.37149	Sterimol/B2: 3.82308	Sterimol/B3: 4.70218
Sterimol/B4: 6.9805	Sterimol/L: 19.1174

Surface and Volume Properties
Accessible surface: 627.984	Positive charged surface: 362.02	Negative charged surface: 265.964	Volume: 340.25
Hydrophobic surface: 530.271	Hydrophilic surface: 97.713

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.