MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00902745

Type: Neutral
Formula: C₁₈H₂₇FN₂O₃S

SMILES:

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

InChI:

InChI=1/C18H27FN2O3S/c1-13(2)8-9-20-18(22)16-11-15(6-7-17(16)19)25(23,24)21-10-4-5-14(3)12-21/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3508 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -4.25489	SlogP: 3.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0524019	Sterimol/B1: 2.5697	Sterimol/B2: 4.23709	Sterimol/B3: 4.99582
Sterimol/B4: 7.26717	Sterimol/L: 17.5851

Surface and Volume Properties
Accessible surface: 638.116	Positive charged surface: 417.602	Negative charged surface: 220.514	Volume: 348.5
Hydrophobic surface: 481.991	Hydrophilic surface: 156.125

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.