MMsINC Database Search


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MMsINC code: MMs00861595

Type: Neutral
Formula: C₁₃H₁₆FNO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)C(Oc2ccccc2F)C)CC1

InChI:

InChI=1/C13H16FNO4S/c1-9(19-12-5-3-2-4-11(12)14)13(16)15-10-6-7-20(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5747 kcal/mol

Physical Properties
Molecular Weight: 301.338 g/mol	logS: -2.6918	SlogP: 0.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0692072	Sterimol/B1: 2.09497	Sterimol/B2: 2.60349	Sterimol/B3: 4.80351
Sterimol/B4: 6.05341	Sterimol/L: 15.701

Surface and Volume Properties
Accessible surface: 515.154	Positive charged surface: 276.159	Negative charged surface: 238.995	Volume: 258.25
Hydrophobic surface: 378.211	Hydrophilic surface: 136.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.