MMsINC Database Search


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MMsINC code: MMs01212189

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC(C)C)C1c1cc(F)ccc1

InChI:

InChI=1/C15H19FN2O2S/c1-10(2)17-13(19)6-7-18-14(20)9-21-15(18)11-4-3-5-12(16)8-11/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9778 kcal/mol

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

Topological Properties
Globularity: 0.0931158	Sterimol/B1: 3.71543	Sterimol/B2: 3.90311	Sterimol/B3: 4.96189
Sterimol/B4: 6.21791	Sterimol/L: 14.1443

Surface and Volume Properties
Accessible surface: 550.982	Positive charged surface: 331.492	Negative charged surface: 219.49	Volume: 290.125
Hydrophobic surface: 395.731	Hydrophilic surface: 155.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.