MMsINC Database Search


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MMsINC code: MMs01209272

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(=O)N(CCN(C(C)C)C(=O)CC)C1c1ccc(F)cc1

InChI:

InChI=1/C17H23FN2O2S/c1-4-15(21)19(12(2)3)9-10-20-16(22)11-23-17(20)13-5-7-14(18)8-6-13/h5-8,12,17H,4,9-11H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1828 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -3.67158	SlogP: 3.1422	Reactive groups: 0

Topological Properties
Globularity: 0.168746	Sterimol/B1: 2.19359	Sterimol/B2: 3.03072	Sterimol/B3: 4.8016
Sterimol/B4: 8.97035	Sterimol/L: 12.0053

Surface and Volume Properties
Accessible surface: 574.182	Positive charged surface: 349.339	Negative charged surface: 224.843	Volume: 323.875
Hydrophobic surface: 427.961	Hydrophilic surface: 146.221

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

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.