MMsINC Database Search


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MMsINC code: MMs00887232

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O3S/c1-2-24-18-6-4-3-5-17(18)20-11-13-21(14-12-20)25(22,23)16-9-7-15(19)8-10-16/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.183 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -3.8416	SlogP: 2.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0873377	Sterimol/B1: 2.23843	Sterimol/B2: 3.62339	Sterimol/B3: 3.67271
Sterimol/B4: 8.85558	Sterimol/L: 16.4861

Surface and Volume Properties
Accessible surface: 607.535	Positive charged surface: 371.527	Negative charged surface: 236.008	Volume: 332.75
Hydrophobic surface: 518.791	Hydrophilic surface: 88.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.