MMsINC Database Search


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MMsINC code: MMs03618202

Type: Neutral
Formula: C₁₃H₁₄FNS

SMILES:

s1cccc1CNCCc1ccccc1F

InChI:

InChI=1/C13H14FNS/c14-13-6-2-1-4-11(13)7-8-15-10-12-5-3-9-16-12/h1-6,9,15H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8343 kcal/mol

Physical Properties
Molecular Weight: 235.326 g/mol	logS: -3.0564	SlogP: 3.48587	Reactive groups: 0

Topological Properties
Globularity: 0.0379102	Sterimol/B1: 2.69074	Sterimol/B2: 3.00956	Sterimol/B3: 3.2881
Sterimol/B4: 4.92059	Sterimol/L: 15.9918

Surface and Volume Properties
Accessible surface: 476.393	Positive charged surface: 254.976	Negative charged surface: 221.416	Volume: 230.25
Hydrophobic surface: 453.196	Hydrophilic surface: 23.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03618203
PUBCHEM-ZINC06222371