MMsINC Database Search


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MMsINC code: MMs02059833

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1ccccc1F

InChI:

InChI=1/C16H17FN2O3S2/c17-14-7-2-1-6-13(14)16(20)18-11-12-5-3-9-19(12)24(21,22)15-8-4-10-23-15/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9298 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -4.05128	SlogP: 2.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0548996	Sterimol/B1: 3.46017	Sterimol/B2: 4.2243	Sterimol/B3: 4.67573
Sterimol/B4: 6.83352	Sterimol/L: 15.7001

Surface and Volume Properties
Accessible surface: 570.444	Positive charged surface: 299.436	Negative charged surface: 271.008	Volume: 313.875
Hydrophobic surface: 481.313	Hydrophilic surface: 89.131

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.