MMsINC Database Search


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MMsINC code: MMs00902749

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCc2ccccc2)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8199 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.1213	SlogP: 2.58267	Reactive groups: 0

Topological Properties
Globularity: 0.060525	Sterimol/B1: 3.15181	Sterimol/B2: 4.17792	Sterimol/B3: 4.57561
Sterimol/B4: 6.70504	Sterimol/L: 17.8238

Surface and Volume Properties
Accessible surface: 638.75	Positive charged surface: 378.938	Negative charged surface: 259.812	Volume: 341.25
Hydrophobic surface: 539.569	Hydrophilic surface: 99.181

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.