MMsINC Database Search


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MMsINC code: MMs01635138

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(F)ccc1C

InChI:

InChI=1/C17H19FN2O3S2/c1-12-4-5-14(18)11-15(12)19-17(21)13-6-8-20(9-7-13)25(22,23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4447 kcal/mol

Physical Properties
Molecular Weight: 382.48 g/mol	logS: -4.02419	SlogP: 3.23502	Reactive groups: 0

Topological Properties
Globularity: 0.168299	Sterimol/B1: 2.04058	Sterimol/B2: 4.86651	Sterimol/B3: 5.29538
Sterimol/B4: 6.91061	Sterimol/L: 15.2965

Surface and Volume Properties
Accessible surface: 585.217	Positive charged surface: 308.669	Negative charged surface: 276.548	Volume: 329.125
Hydrophobic surface: 500.205	Hydrophilic surface: 85.012

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

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.