MMsINC Database Search


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MMsINC code: MMs00250237

Type: Neutral
Formula: C₁₉H₂₁FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1CC)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN4O2S/c1-2-24-18-6-4-3-5-17(18)21-19(24)22-11-13-23(14-12-22)27(25,26)16-9-7-15(20)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)=106.557 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -4.70667	SlogP: 2.9726	Reactive groups: 0

Topological Properties
Globularity: 0.0488543	Sterimol/B1: 2.45735	Sterimol/B2: 3.4914	Sterimol/B3: 4.15655
Sterimol/B4: 7.45318	Sterimol/L: 18.6244

Surface and Volume Properties
Accessible surface: 611.996	Positive charged surface: 361.056	Negative charged surface: 250.94	Volume: 350
Hydrophobic surface: 505.792	Hydrophilic surface: 106.204

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.