MMsINC Database Search


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MMsINC code: MMs02059837

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1cc(F)ccc1

InChI:

InChI=1/C16H17FN2O3S2/c17-13-5-1-4-12(10-13)16(20)18-11-14-6-2-8-19(14)24(21,22)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2544 kcal/mol

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

Topological Properties
Globularity: 0.0546768	Sterimol/B1: 2.98196	Sterimol/B2: 4.44119	Sterimol/B3: 4.70109
Sterimol/B4: 7.06101	Sterimol/L: 15.7063

Surface and Volume Properties
Accessible surface: 565.328	Positive charged surface: 291.503	Negative charged surface: 273.826	Volume: 314.625
Hydrophobic surface: 476.007	Hydrophilic surface: 89.321

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.