MMsINC Database Search


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

MMsINC code: MMs01255458

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccccc1F

InChI:

InChI=1/C15H15FN2O3S/c16-14-4-2-1-3-13(14)15(19)18-10-9-11-5-7-12(8-6-11)22(17,20)21/h1-8H,9-10H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2967 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.88197	SlogP: 1.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0373292	Sterimol/B1: 2.53485	Sterimol/B2: 3.61742	Sterimol/B3: 3.61872
Sterimol/B4: 5.51434	Sterimol/L: 18.8535

Surface and Volume Properties
Accessible surface: 553.864	Positive charged surface: 290.003	Negative charged surface: 263.86	Volume: 279.375
Hydrophobic surface: 382.781	Hydrophilic surface: 171.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01255459
ENAMINE-ZINC02621160