MMsINC Database Search


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MMsINC code: MMs00211409

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1ccc(F)cc1)cccc2

InChI:

InChI=1/C21H21FN2O2S/c22-16-5-7-17(8-6-16)26-14-11-24-15-19(18-3-1-2-4-20(18)24)21(27)23-9-12-25-13-10-23/h1-8,15H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.876 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.51201	SlogP: 4.1335	Reactive groups: 0

Topological Properties
Globularity: 0.117777	Sterimol/B1: 2.20419	Sterimol/B2: 2.54376	Sterimol/B3: 6.3333
Sterimol/B4: 8.02018	Sterimol/L: 17.236

Surface and Volume Properties
Accessible surface: 647.744	Positive charged surface: 390.381	Negative charged surface: 254.626	Volume: 360.75
Hydrophobic surface: 562.665	Hydrophilic surface: 85.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.