MMsINC Database Search


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MMsINC code: MMs00918965

Type: Neutral
Formula: C₁₃H₁₆FNO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)C(Oc2ccc(F)cc2)C)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7528 kcal/mol

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

Topological Properties
Globularity: 0.0689908	Sterimol/B1: 2.17113	Sterimol/B2: 3.1045	Sterimol/B3: 4.65804
Sterimol/B4: 5.23936	Sterimol/L: 16.4671

Surface and Volume Properties
Accessible surface: 516.633	Positive charged surface: 274.604	Negative charged surface: 242.029	Volume: 255.875
Hydrophobic surface: 376.557	Hydrophilic surface: 140.076

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.