MMsINC Database Search


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MMsINC code: MMs01171468

Type: Neutral
Formula: C₁₉H₂₅FN₂O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CNCCCOC

InChI:

InChI=1/C19H25FN2O2S/c1-15-8-11-25-18(15)14-22(13-16-4-6-17(20)7-5-16)19(23)12-21-9-3-10-24-2/h4-8,11,21H,3,9-10,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8872 kcal/mol

Physical Properties
Molecular Weight: 364.485 g/mol	logS: -3.56639	SlogP: 3.88332	Reactive groups: 0

Topological Properties
Globularity: 0.0599153	Sterimol/B1: 2.88356	Sterimol/B2: 4.13992	Sterimol/B3: 4.20886
Sterimol/B4: 9.55794	Sterimol/L: 17.1507

Surface and Volume Properties
Accessible surface: 647.112	Positive charged surface: 414.562	Negative charged surface: 232.55	Volume: 355.875
Hydrophobic surface: 585.114	Hydrophilic surface: 61.998

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.