MMsINC Database Search


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MMsINC code: MMs02646067

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂S

SMILES:

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

InChI:

InChI=1/C16H21FN2O2S/c1-4-14(20)19-13(15(21)18-10(2)3)9-22-16(19)11-6-5-7-12(17)8-11/h5-8,10,13,16H,4,9H2,1-3H3,(H,18,21)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3503 kcal/mol

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

Topological Properties
Globularity: 0.140404	Sterimol/B1: 2.13397	Sterimol/B2: 3.41555	Sterimol/B3: 5.38401
Sterimol/B4: 8.26231	Sterimol/L: 15.4849

Surface and Volume Properties
Accessible surface: 553.376	Positive charged surface: 340.297	Negative charged surface: 213.078	Volume: 305.125
Hydrophobic surface: 415.089	Hydrophilic surface: 138.287

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.