MMsINC Database Search


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MMsINC code: MMs01381615

Type: Neutral
Formula: C₁₃H₁₂FNS₂

SMILES:

s1cccc1C(=S)NCCc1ccc(F)cc1

InChI:

InChI=1/C13H12FNS2/c14-11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-17-12/h1-6,9H,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9 kcal/mol

Physical Properties
Molecular Weight: 265.376 g/mol	logS: -4.69699	SlogP: 3.39497	Reactive groups: 0

Topological Properties
Globularity: 0.0495047	Sterimol/B1: 3.14276	Sterimol/B2: 3.30552	Sterimol/B3: 3.99673
Sterimol/B4: 4.36458	Sterimol/L: 16.2226

Surface and Volume Properties
Accessible surface: 491.206	Positive charged surface: 215.066	Negative charged surface: 276.14	Volume: 243
Hydrophobic surface: 417.394	Hydrophilic surface: 73.812

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: no related molecules available.