MMsINC Database Search


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MMsINC code: MMs00414889

Type: Ionized
Formula: C₁₃H₂₀FN₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCOCC1)c1cc(F)ccc1OC

InChI:

InChI=1/C13H19FN2O4S/c1-19-12-3-2-11(14)10-13(12)21(17,18)15-4-5-16-6-8-20-9-7-16/h2-3,10,15H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9074 kcal/mol

Physical Properties
Molecular Weight: 319.377 g/mol	logS: -1.7332	SlogP: -0.9723	Reactive groups: 0

Topological Properties
Globularity: 0.12142	Sterimol/B1: 2.26164	Sterimol/B2: 3.33192	Sterimol/B3: 5.10477
Sterimol/B4: 6.92436	Sterimol/L: 14.8308

Surface and Volume Properties
Accessible surface: 527.988	Positive charged surface: 371.56	Negative charged surface: 156.428	Volume: 282.625
Hydrophobic surface: 409.685	Hydrophilic surface: 118.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00414888
ASINEX-ZINC04965994