MMsINC Database Search


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MMsINC code: MMs01048852

Type: Neutral
Formula: C₂₁H₂₁FN₂OS

SMILES:

S(Cc1ccc(F)cc1)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C21H21FN2OS/c22-17-9-7-16(8-10-17)15-26-20-13-24(19-6-2-1-5-18(19)20)14-21(25)23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9831 kcal/mol

Physical Properties
Molecular Weight: 368.476 g/mol	logS: -5.27203	SlogP: 5.2279	Reactive groups: 0

Topological Properties
Globularity: 0.060544	Sterimol/B1: 2.49452	Sterimol/B2: 3.23601	Sterimol/B3: 4.09446
Sterimol/B4: 9.66869	Sterimol/L: 18.5204

Surface and Volume Properties
Accessible surface: 647.012	Positive charged surface: 388.314	Negative charged surface: 252.855	Volume: 355.625
Hydrophobic surface: 582.59	Hydrophilic surface: 64.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.