MMsINC Database Search


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MMsINC code: MMs00367383

Type: Neutral
Formula: C₁₉H₂₄N₆O₂S

SMILES:

S(=O)(=O)(n1nc(nc1NCc1ccc(N(CC)CC)cc1)-c1cccnc1)C

InChI:

InChI=1/C19H24N6O2S/c1-4-24(5-2)17-10-8-15(9-11-17)13-21-19-22-18(16-7-6-12-20-14-16)23-25(19)28(3,26)27/h6-12,14H,4-5,13H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.139 kcal/mol

Physical Properties
Molecular Weight: 400.507 g/mol	logS: -4.27593	SlogP: 2.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0673526	Sterimol/B1: 2.4325	Sterimol/B2: 3.71099	Sterimol/B3: 5.99135
Sterimol/B4: 7.92292	Sterimol/L: 18.9767

Surface and Volume Properties
Accessible surface: 699.612	Positive charged surface: 454.805	Negative charged surface: 244.808	Volume: 376.125
Hydrophobic surface: 518.625	Hydrophilic surface: 180.987

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.