MMsINC Database Search


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MMsINC code: MMs01195740

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7037 kcal/mol

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

Topological Properties
Globularity: 0.155304	Sterimol/B1: 2.89474	Sterimol/B2: 4.07314	Sterimol/B3: 5.08702
Sterimol/B4: 6.14054	Sterimol/L: 13.6047

Surface and Volume Properties
Accessible surface: 508.462	Positive charged surface: 339.443	Negative charged surface: 169.019	Volume: 281.75
Hydrophobic surface: 378.648	Hydrophilic surface: 129.814

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:

MMs01195739
COMGENEX-ZINC06727599