MMsINC Database Search


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MMsINC code: MMs00902738

Type: Neutral
Formula: C₁₇H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCCCC)c(F)cc1

InChI:

InChI=1/C17H25FN2O3S/c1-3-4-9-19-17(21)15-11-14(7-8-16(15)18)24(22,23)20-10-5-6-13(2)12-20/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3131 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -3.73967	SlogP: 2.7762	Reactive groups: 0

Topological Properties
Globularity: 0.0968497	Sterimol/B1: 3.68451	Sterimol/B2: 4.07918	Sterimol/B3: 4.25411
Sterimol/B4: 7.94305	Sterimol/L: 15.8258

Surface and Volume Properties
Accessible surface: 606.327	Positive charged surface: 401.245	Negative charged surface: 205.082	Volume: 332.75
Hydrophobic surface: 465.011	Hydrophilic surface: 141.316

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.