MMsINC Database Search


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MMsINC code: MMs01168416

Type: Neutral
Formula: C₁₈H₂₃FN₂O₂S

SMILES:

s1cccc1CN(Cc1ccc(F)cc1)C(=O)CNCCCOC

InChI:

InChI=1/C18H23FN2O2S/c1-23-10-3-9-20-12-18(22)21(14-17-4-2-11-24-17)13-15-5-7-16(19)8-6-15/h2,4-8,11,20H,3,9-10,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0472 kcal/mol

Physical Properties
Molecular Weight: 350.458 g/mol	logS: -3.40592	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.0511373	Sterimol/B1: 3.09575	Sterimol/B2: 3.82374	Sterimol/B3: 5.30423
Sterimol/B4: 8.27225	Sterimol/L: 17.4631

Surface and Volume Properties
Accessible surface: 636.007	Positive charged surface: 405.009	Negative charged surface: 230.998	Volume: 335.5
Hydrophobic surface: 572.139	Hydrophilic surface: 63.868

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.