MMsINC Database Search


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MMsINC code: MMs01212174

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂S

SMILES:

S1C(C)C(=O)N(CCC(=O)NCC)C1c1ccccc1F

InChI:

InChI=1/C15H19FN2O2S/c1-3-17-13(19)8-9-18-14(20)10(2)21-15(18)11-6-4-5-7-12(11)16/h4-7,10,15H,3,8-9H2,1-2H3,(H,17,19)/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3539 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -3.45036	SlogP: 2.4099	Reactive groups: 0

Topological Properties
Globularity: 0.0882934	Sterimol/B1: 3.68422	Sterimol/B2: 4.00432	Sterimol/B3: 4.86213
Sterimol/B4: 6.51955	Sterimol/L: 15.2007

Surface and Volume Properties
Accessible surface: 550.878	Positive charged surface: 329.755	Negative charged surface: 221.123	Volume: 288.5
Hydrophobic surface: 397.434	Hydrophilic surface: 153.444

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.