MMsINC Database Search


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MMsINC code: MMs01058132

Type: Neutral
Formula: C₁₃H₁₂FNO₂S

SMILES:

s1c(ccc1C(O)=O)CNCc1ccccc1F

InChI:

InChI=1/C13H12FNO2S/c14-11-4-2-1-3-9(11)7-15-8-10-5-6-12(18-10)13(16)17/h1-6,15H,7-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8507 kcal/mol

Physical Properties
Molecular Weight: 265.308 g/mol	logS: -3.11725	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0881531	Sterimol/B1: 2.23238	Sterimol/B2: 3.52408	Sterimol/B3: 4.51083
Sterimol/B4: 4.93333	Sterimol/L: 15.0325

Surface and Volume Properties
Accessible surface: 491.232	Positive charged surface: 251.647	Negative charged surface: 239.585	Volume: 238.375
Hydrophobic surface: 366.889	Hydrophilic surface: 124.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.