MMsINC Database Search


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MMsINC code: MMs00343385

Type: Ionized
Formula: C₁₄H₁₆FN₂OS+

SMILES:

s1cccc1C[NH2+]CCNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H15FN2OS/c15-12-5-3-11(4-6-12)14(18)17-8-7-16-10-13-2-1-9-19-13/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)=29.7632 kcal/mol

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

Topological Properties
Globularity: 0.0305169	Sterimol/B1: 3.16015	Sterimol/B2: 3.36406	Sterimol/B3: 3.53056
Sterimol/B4: 3.95054	Sterimol/L: 18.369

Surface and Volume Properties
Accessible surface: 529.681	Positive charged surface: 302.125	Negative charged surface: 227.556	Volume: 265.25
Hydrophobic surface: 455.057	Hydrophilic surface: 74.624

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

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Parent related molecule:

MMs00343384
ASINEX-ZINC04498156