MMsINC Database Search


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MMsINC code: MMs01210519

Type: Neutral
Formula: C₂₀H₂₇FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccc(F)cc1)C)C(C)C

InChI:

InChI=1/C20H27FN4O2S/c1-14(2)28(26,27)25-11-9-24(10-12-25)20-19(15(3)22-16(4)23-20)13-17-5-7-18(21)8-6-17/h5-8,14H,9-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.22 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -3.6173	SlogP: 2.68351	Reactive groups: 0

Topological Properties
Globularity: 0.104153	Sterimol/B1: 2.6728	Sterimol/B2: 4.88461	Sterimol/B3: 6.0078
Sterimol/B4: 7.06285	Sterimol/L: 16.0625

Surface and Volume Properties
Accessible surface: 637.891	Positive charged surface: 403.372	Negative charged surface: 234.519	Volume: 382.75
Hydrophobic surface: 515.434	Hydrophilic surface: 122.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.