MMsINC Database Search


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

MMsINC code: MMs00943158

Type: Neutral
Formula: C₂₀H₃₁FN₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCCCN1CC(CC(C1)C)C

InChI:

InChI=1/C20H31FN2O3S/c1-16-12-17(2)14-23(13-16)10-5-9-22-20(24)8-11-27(25,26)15-18-6-3-4-7-19(18)21/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,24)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6739 kcal/mol

Physical Properties
Molecular Weight: 398.543 g/mol	logS: -3.07643	SlogP: 2.8812	Reactive groups: 0

Topological Properties
Globularity: 0.0209041	Sterimol/B1: 2.04456	Sterimol/B2: 3.3	Sterimol/B3: 3.55164
Sterimol/B4: 7.03358	Sterimol/L: 23.6133

Surface and Volume Properties
Accessible surface: 720.621	Positive charged surface: 492.718	Negative charged surface: 227.902	Volume: 387.5
Hydrophobic surface: 577.44	Hydrophilic surface: 143.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00943159
CHEMDIV-ZINC04710347