MMsINC Database Search


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MMsINC code: MMs00250661

Type: Neutral
Formula: C₂₁H₁₉FN₆O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C21H19FN6O2S/c22-16-6-8-18(9-7-16)31(29,30)27-12-10-26(11-13-27)20-19-14-25-28(21(19)24-15-23-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.516 kcal/mol

Physical Properties
Molecular Weight: 438.487 g/mol	logS: -5.44322	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0937197	Sterimol/B1: 3.87727	Sterimol/B2: 4.81183	Sterimol/B3: 5.06965
Sterimol/B4: 5.56133	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 659.355	Positive charged surface: 390.719	Negative charged surface: 263.723	Volume: 382.375
Hydrophobic surface: 528.734	Hydrophilic surface: 130.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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.