MMsINC Database Search


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MMsINC code: MMs00204401

Type: Neutral
Formula: C₂₀H₂₀N₆OS

SMILES:

S(CC(=O)Nc1nccc(c1)C)c1nc2n(c3c(c2nn1)cccc3)CCC

InChI:

InChI=1/C20H20N6OS/c1-3-10-26-15-7-5-4-6-14(15)18-19(26)23-20(25-24-18)28-12-17(27)22-16-11-13(2)8-9-21-16/h4-9,11H,3,10,12H2,1-2H3,(H,21,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3291 kcal/mol

Physical Properties
Molecular Weight: 392.487 g/mol	logS: -6.72004	SlogP: 4.09012	Reactive groups: 0

Topological Properties
Globularity: 0.00875721	Sterimol/B1: 2.05931	Sterimol/B2: 2.43525	Sterimol/B3: 3.13157
Sterimol/B4: 9.61143	Sterimol/L: 21.2011

Surface and Volume Properties
Accessible surface: 680.763	Positive charged surface: 423.577	Negative charged surface: 252.248	Volume: 364.5
Hydrophobic surface: 503.928	Hydrophilic surface: 176.835

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.