MMsINC Database Search


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MMsINC code: MMs01375685

Type: Neutral
Formula: C₂₂H₂₂FN₅O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C(=O)N1CCN(CC1)c1ncccn1)c1ccc(F)cc1

InChI:

InChI=1/C22H22FN5O3S/c1-16-3-4-17(15-20(16)26-32(30,31)19-7-5-18(23)6-8-19)21(29)27-11-13-28(14-12-27)22-24-9-2-10-25-22/h2-10,15,26H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.104 kcal/mol

Physical Properties
Molecular Weight: 455.514 g/mol	logS: -4.9175	SlogP: 2.68732	Reactive groups: 0

Topological Properties
Globularity: 0.074165	Sterimol/B1: 2.32348	Sterimol/B2: 3.33418	Sterimol/B3: 5.4669
Sterimol/B4: 7.97504	Sterimol/L: 19.9262

Surface and Volume Properties
Accessible surface: 686.877	Positive charged surface: 435.522	Negative charged surface: 251.355	Volume: 399.75
Hydrophobic surface: 553.608	Hydrophilic surface: 133.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.