MMsINC Database Search


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

MMsINC code: MMs01210068

Type: Ionized
Formula: C₁₆H₂₂F₂N₃O₂S+

SMILES:

S1CC(=O)N(C(C(=O)NCC[NH+](C)C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C16H21F2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)12-5-4-11(17)8-13(12)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/p+1/t10-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0382 kcal/mol

Physical Properties
Molecular Weight: 358.433 g/mol	logS: -3.40971	SlogP: 0.2835	Reactive groups: 0

Topological Properties
Globularity: 0.147052	Sterimol/B1: 2.15651	Sterimol/B2: 2.40907	Sterimol/B3: 6.04214
Sterimol/B4: 8.97011	Sterimol/L: 14.8144

Surface and Volume Properties
Accessible surface: 593.778	Positive charged surface: 397.634	Negative charged surface: 196.143	Volume: 330.625
Hydrophobic surface: 425.742	Hydrophilic surface: 168.036

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

Parent related molecule:

MMs01210067
COMGENEX-ZINC06777719