MMsINC Database Search


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

MMsINC code: MMs00884342

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1ccc(F)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21FN2O3S/c1-14-5-11-17(12-6-14)25(23,24)21(2)13-3-4-18(22)20-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7492 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.14746	SlogP: 3.17352	Reactive groups: 0

Topological Properties
Globularity: 0.0991637	Sterimol/B1: 2.09862	Sterimol/B2: 3.85679	Sterimol/B3: 3.92946
Sterimol/B4: 9.62765	Sterimol/L: 15.5701

Surface and Volume Properties
Accessible surface: 615.651	Positive charged surface: 363.834	Negative charged surface: 251.816	Volume: 335
Hydrophobic surface: 519.169	Hydrophilic surface: 96.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.