MMsINC Database Search


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MMsINC code: MMs00842906

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)C

InChI:

InChI=1/C14H19FN2O3S/c1-21(19,20)17-8-2-3-12(10-17)14(18)16-9-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10H2,1H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9923 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -2.01889	SlogP: 1.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0640792	Sterimol/B1: 2.69342	Sterimol/B2: 3.12724	Sterimol/B3: 3.95587
Sterimol/B4: 5.69255	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 543.595	Positive charged surface: 322.371	Negative charged surface: 221.224	Volume: 281.25
Hydrophobic surface: 439.359	Hydrophilic surface: 104.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.