MMsINC Database Search


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MMsINC code: MMs00844788

Type: Neutral
Formula: C₁₃H₁₂FNS

SMILES:

S(CCc1ccncc1)c1ccc(F)cc1

InChI:

InChI=1/C13H12FNS/c14-12-1-3-13(4-2-12)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9058 kcal/mol

Physical Properties
Molecular Weight: 233.31 g/mol	logS: -3.27249	SlogP: 3.55547	Reactive groups: 0

Topological Properties
Globularity: 0.0767087	Sterimol/B1: 3.62191	Sterimol/B2: 3.62229	Sterimol/B3: 3.64338
Sterimol/B4: 4.42862	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 456.481	Positive charged surface: 267.53	Negative charged surface: 188.951	Volume: 221.5
Hydrophobic surface: 406.141	Hydrophilic surface: 50.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.