MMsINC Database Search


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MMsINC code: MMs00250193

Type: Neutral
Formula: C₂₂H₂₀FN₅O₃S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C22H20FN5O3S2/c1-31-17-6-2-15(3-7-17)19-20-21(32-26-19)22(25-14-24-20)27-10-12-28(13-11-27)33(29,30)18-8-4-16(23)5-9-18/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.473 kcal/mol

Physical Properties
Molecular Weight: 485.564 g/mol	logS: -5.64062	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0224955	Sterimol/B1: 3.20111	Sterimol/B2: 4.34296	Sterimol/B3: 4.56716
Sterimol/B4: 4.89553	Sterimol/L: 23.2687

Surface and Volume Properties
Accessible surface: 717.895	Positive charged surface: 472.595	Negative charged surface: 245.3	Volume: 412.875
Hydrophobic surface: 567.713	Hydrophilic surface: 150.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.