MMsINC Database Search


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MMsINC code: MMs00343387

Type: Ionized
Formula: C₁₄H₁₆FN₂OS+

SMILES:

s1cccc1C[NH2+]CCNC(=O)c1ccccc1F

InChI:

InChI=1/C14H15FN2OS/c15-13-6-2-1-5-12(13)14(18)17-8-7-16-10-11-4-3-9-19-11/h1-6,9,16H,7-8,10H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8514 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -3.14311	SlogP: 1.647	Reactive groups: 0

Topological Properties
Globularity: 0.0308735	Sterimol/B1: 2.48212	Sterimol/B2: 2.85267	Sterimol/B3: 3.92319
Sterimol/B4: 5.29779	Sterimol/L: 18.0912

Surface and Volume Properties
Accessible surface: 527.3	Positive charged surface: 304.658	Negative charged surface: 222.643	Volume: 265.625
Hydrophobic surface: 452.756	Hydrophilic surface: 74.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00343386
ASINEX-ZINC04498157