MMsINC Database Search


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MMsINC code: MMs01212434

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NCC)C1c1cc(F)ccc1

InChI:

InChI=1/C17H23FN2O2S/c1-4-19-16(22)14(8-11(2)3)20-15(21)10-23-17(20)12-6-5-7-13(18)9-12/h5-7,9,11,14,17H,4,8,10H2,1-3H3,(H,19,22)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8252 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -4.80065	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.278605	Sterimol/B1: 4.03279	Sterimol/B2: 4.89805	Sterimol/B3: 5.72652
Sterimol/B4: 5.97772	Sterimol/L: 14.7262

Surface and Volume Properties
Accessible surface: 542.024	Positive charged surface: 332.399	Negative charged surface: 209.625	Volume: 319.875
Hydrophobic surface: 396.703	Hydrophilic surface: 145.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.