MMsINC Database Search


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MMsINC code: MMs00510659

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19FN2O2S/c21-17-8-10-18(11-9-17)22-12-14-23(15-13-22)26(24,25)20-7-3-5-16-4-1-2-6-19(16)20/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.425 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.34189	SlogP: 3.4898	Reactive groups: 0

Topological Properties
Globularity: 0.0498818	Sterimol/B1: 2.44109	Sterimol/B2: 2.4815	Sterimol/B3: 4.86845
Sterimol/B4: 7.26552	Sterimol/L: 17.0745

Surface and Volume Properties
Accessible surface: 570.084	Positive charged surface: 308.563	Negative charged surface: 253.306	Volume: 333.125
Hydrophobic surface: 506.083	Hydrophilic surface: 64.001

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.