MMsINC Database Search


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MMsINC code: MMs01643038

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1ccc(C)c1C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C13H12FNOS/c1-9-6-7-17-12(9)13(16)15-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3658 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.56103	SlogP: 3.39202	Reactive groups: 0

Topological Properties
Globularity: 0.0732076	Sterimol/B1: 2.26565	Sterimol/B2: 3.61764	Sterimol/B3: 3.62118
Sterimol/B4: 6.14691	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 466.758	Positive charged surface: 232.492	Negative charged surface: 234.267	Volume: 230.75
Hydrophobic surface: 426.123	Hydrophilic surface: 40.635

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.