MMsINC Database Search


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MMsINC code: MMs02058755

Type: Neutral
Formula: C₁₆H₁₆FNO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)C1CC1

InChI:

InChI=1/C16H16FNO3S2/c17-12-5-7-13(8-6-12)23(20,21)15(14-2-1-9-22-14)10-18-16(19)11-3-4-11/h1-2,5-9,11,15H,3-4,10H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3546 kcal/mol

Physical Properties
Molecular Weight: 353.438 g/mol	logS: -3.87655	SlogP: 3.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0766489	Sterimol/B1: 2.7082	Sterimol/B2: 2.78927	Sterimol/B3: 5.05531
Sterimol/B4: 8.18699	Sterimol/L: 15.4854

Surface and Volume Properties
Accessible surface: 560.375	Positive charged surface: 284.375	Negative charged surface: 276	Volume: 305.125
Hydrophobic surface: 437.576	Hydrophilic surface: 122.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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.