MMsINC Database Search


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

MMsINC code: MMs01195742

Type: Ionized
Formula: C₁₅H₂₀FN₂OS+

SMILES:

S1CC(=O)N(CC2CC[NH2+]CC2)C1c1ccccc1F

InChI:

InChI=1/C15H19FN2OS/c16-13-4-2-1-3-12(13)15-18(14(19)10-20-15)9-11-5-7-17-8-6-11/h1-4,11,15,17H,5-10H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0029 kcal/mol

Physical Properties
Molecular Weight: 295.402 g/mol	logS: -3.11271	SlogP: 1.4686	Reactive groups: 0

Topological Properties
Globularity: 0.322672	Sterimol/B1: 2.55325	Sterimol/B2: 3.58034	Sterimol/B3: 5.54155
Sterimol/B4: 7.45149	Sterimol/L: 11.7151

Surface and Volume Properties
Accessible surface: 485.011	Positive charged surface: 333.697	Negative charged surface: 151.315	Volume: 282.5
Hydrophobic surface: 355.236	Hydrophilic surface: 129.775

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

Parent related molecule:

MMs01195741
COMGENEX-ZINC06727600