MMsINC Database Search


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MMsINC code: MMs00071529

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21FN2O2S/c1-14-3-8-18(13-15(14)2)24(22,23)21-11-9-20(10-12-21)17-6-4-16(19)5-7-17/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131 kcal/mol

Physical Properties
Molecular Weight: 348.442 g/mol	logS: -4.41185	SlogP: 2.95344	Reactive groups: 0

Topological Properties
Globularity: 0.193147	Sterimol/B1: 2.81104	Sterimol/B2: 3.11417	Sterimol/B3: 5.1451
Sterimol/B4: 7.72379	Sterimol/L: 14.3126

Surface and Volume Properties
Accessible surface: 569.944	Positive charged surface: 330.971	Negative charged surface: 238.973	Volume: 320.125
Hydrophobic surface: 501.356	Hydrophilic surface: 68.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.