MMsINC Database Search


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

MMsINC code: MMs01381694

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CNC(C)c1ccc(F)cc1

InChI:

InChI=1/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3487 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -3.42903	SlogP: 3.2887	Reactive groups: 0

Topological Properties
Globularity: 0.078115	Sterimol/B1: 2.08288	Sterimol/B2: 3.62955	Sterimol/B3: 4.31351
Sterimol/B4: 7.44447	Sterimol/L: 17.5572

Surface and Volume Properties
Accessible surface: 593.431	Positive charged surface: 361.415	Negative charged surface: 232.016	Volume: 318.5
Hydrophobic surface: 503.744	Hydrophilic surface: 89.687

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

MMs01381695
ENAMINE-ZINC03338865