MMsINC Database Search


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MMsINC code: MMs01534635

Type: Neutral
Formula: C₁₁H₁₁FNS+

SMILES:

s1cccc1C([NH3+])c1ccc(F)cc1

InChI:

InChI=1/C11H10FNS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7,11H,13H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2612 kcal/mol

Physical Properties
Molecular Weight: 208.28 g/mol	logS: -2.89496	SlogP: 2.314	Reactive groups: 0

Topological Properties
Globularity: 0.239009	Sterimol/B1: 2.25983	Sterimol/B2: 3.06553	Sterimol/B3: 4.35366
Sterimol/B4: 5.678	Sterimol/L: 11.9658

Surface and Volume Properties
Accessible surface: 399.901	Positive charged surface: 215.093	Negative charged surface: 184.808	Volume: 195.75
Hydrophobic surface: 340.034	Hydrophilic surface: 59.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs01534636
ENAMINE-ZINC04207004