MMsINC Database Search


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MMsINC code: MMs00902743

Type: Neutral
Formula: C₁₇H₂₅FN₂O₄S

SMILES:

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

InChI:

InChI=1/C17H25FN2O4S/c1-13-5-3-9-20(12-13)25(22,23)14-6-7-16(18)15(11-14)17(21)19-8-4-10-24-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.178 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -3.03988	SlogP: 2.0126	Reactive groups: 0

Topological Properties
Globularity: 0.0732099	Sterimol/B1: 2.56616	Sterimol/B2: 3.67178	Sterimol/B3: 5.96737
Sterimol/B4: 6.75424	Sterimol/L: 17.7601

Surface and Volume Properties
Accessible surface: 634.101	Positive charged surface: 445.7	Negative charged surface: 188.401	Volume: 340.625
Hydrophobic surface: 506.986	Hydrophilic surface: 127.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.