MMsINC Database Search


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MMsINC code: MMs02058748

Type: Neutral
Formula: C₁₆H₁₈FNO₃S₂

SMILES:

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

InChI:

InChI=1/C16H18FNO3S2/c1-2-4-16(19)18-11-15(14-5-3-10-22-14)23(20,21)13-8-6-12(17)7-9-13/h3,5-10,15H,2,4,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8799 kcal/mol

Physical Properties
Molecular Weight: 355.454 g/mol	logS: -4.29204	SlogP: 3.414	Reactive groups: 0

Topological Properties
Globularity: 0.0574509	Sterimol/B1: 3.66208	Sterimol/B2: 4.00653	Sterimol/B3: 4.42521
Sterimol/B4: 6.51108	Sterimol/L: 16.7638

Surface and Volume Properties
Accessible surface: 570.141	Positive charged surface: 315.514	Negative charged surface: 254.627	Volume: 311
Hydrophobic surface: 465.885	Hydrophilic surface: 104.256

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.