MMsINC Database Search


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MMsINC code: MMs01501482

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H22FN3O3S/c22-17-6-8-18(9-7-17)29(27,28)25-13-11-24(12-14-25)21(26)10-5-16-15-23-20-4-2-1-3-19(16)20/h1-4,6-9,15,23H,5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.688 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -3.81003	SlogP: 2.77267	Reactive groups: 0

Topological Properties
Globularity: 0.0658323	Sterimol/B1: 2.50359	Sterimol/B2: 2.66992	Sterimol/B3: 5.30502
Sterimol/B4: 7.92473	Sterimol/L: 17.6039

Surface and Volume Properties
Accessible surface: 665.575	Positive charged surface: 386.718	Negative charged surface: 274.137	Volume: 373
Hydrophobic surface: 534.745	Hydrophilic surface: 130.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.