MMsINC Database Search


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MMsINC code: MMs01048801

Type: Neutral
Formula: C₂₁H₂₃FN₂OS

SMILES:

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

InChI:

InChI=1/C21H23FN2OS/c1-3-23(4-2)21(25)14-24-13-20(18-7-5-6-8-19(18)24)26-15-16-9-11-17(22)12-10-16/h5-13H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5595 kcal/mol

Physical Properties
Molecular Weight: 370.492 g/mol	logS: -5.37407	SlogP: 5.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0862211	Sterimol/B1: 2.21669	Sterimol/B2: 2.44701	Sterimol/B3: 5.629
Sterimol/B4: 10.3316	Sterimol/L: 18.1013

Surface and Volume Properties
Accessible surface: 654.247	Positive charged surface: 379.222	Negative charged surface: 269.314	Volume: 364
Hydrophobic surface: 549.763	Hydrophilic surface: 104.484

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.