MMsINC Database Search


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MMsINC code: MMs00496962

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.922 kcal/mol

Physical Properties
Molecular Weight: 348.442 g/mol	logS: -4.45315	SlogP: 2.89897	Reactive groups: 0

Topological Properties
Globularity: 0.0644608	Sterimol/B1: 3.54538	Sterimol/B2: 3.91842	Sterimol/B3: 3.92775
Sterimol/B4: 4.7719	Sterimol/L: 19.3487

Surface and Volume Properties
Accessible surface: 585.582	Positive charged surface: 352.519	Negative charged surface: 233.063	Volume: 322.5
Hydrophobic surface: 499.096	Hydrophilic surface: 86.486

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.