MMsINC Database Search


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MMsINC code: MMs01382331

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-11(12-6-8-14(17)9-7-12)19-16(20)13-4-3-5-15(10-13)23(21,22)18-2/h3-11,18H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3008 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.75908	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.095424	Sterimol/B1: 2.00986	Sterimol/B2: 2.76808	Sterimol/B3: 6.2067
Sterimol/B4: 6.22906	Sterimol/L: 16.1213

Surface and Volume Properties
Accessible surface: 568.053	Positive charged surface: 308.706	Negative charged surface: 259.347	Volume: 298.625
Hydrophobic surface: 423.201	Hydrophilic surface: 144.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.