MMsINC Database Search


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MMsINC code: MMs01212169

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂S

SMILES:

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

InChI:

InChI=1/C16H21FN2O2S/c1-10(2)18-14(20)8-9-19-15(21)11(3)22-16(19)12-6-4-5-7-13(12)17/h4-7,10-11,16H,8-9H2,1-3H3,(H,18,20)/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5357 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -3.77757	SlogP: 2.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0945909	Sterimol/B1: 2.4086	Sterimol/B2: 3.56301	Sterimol/B3: 4.54507
Sterimol/B4: 9.58802	Sterimol/L: 14.8147

Surface and Volume Properties
Accessible surface: 580.114	Positive charged surface: 346.989	Negative charged surface: 233.124	Volume: 307.875
Hydrophobic surface: 415.173	Hydrophilic surface: 164.941

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.