MMsINC Database Search


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MMsINC code: MMs02730383

Type: Neutral
Formula: C₂₀H₂₇FN₄O₂S

SMILES:

S(=O)(=O)(N1CCCN(CC1)c1nc(nc(CC)c1Cc1cc(F)ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.109 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -3.36642	SlogP: 2.54896	Reactive groups: 0

Topological Properties
Globularity: 0.168407	Sterimol/B1: 3.6803	Sterimol/B2: 4.0078	Sterimol/B3: 6.202
Sterimol/B4: 6.38173	Sterimol/L: 14.9921

Surface and Volume Properties
Accessible surface: 602.602	Positive charged surface: 374.255	Negative charged surface: 228.347	Volume: 374.5
Hydrophobic surface: 490.472	Hydrophilic surface: 112.13

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.