MMsINC Database Search


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MMsINC code: MMs01672425

Type: Neutral
Formula: C₂₀H₂₂N₆O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1nc2n(c1)C(=CC(=N2)C)C)c1ccccc1C#N

InChI:

InChI=1/C20H22N6O2S/c1-15-11-16(2)26-14-18(23-20(26)22-15)13-24-7-9-25(10-8-24)29(27,28)19-6-4-3-5-17(19)12-21/h3-6,11,14H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9821 kcal/mol

Physical Properties
Molecular Weight: 410.502 g/mol	logS: -3.90746	SlogP: 2.49448	Reactive groups: 0

Topological Properties
Globularity: 0.0885253	Sterimol/B1: 3.92581	Sterimol/B2: 4.13529	Sterimol/B3: 4.66382
Sterimol/B4: 6.03887	Sterimol/L: 17.2393

Surface and Volume Properties
Accessible surface: 646.175	Positive charged surface: 392.744	Negative charged surface: 253.431	Volume: 376.875
Hydrophobic surface: 474.916	Hydrophilic surface: 171.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs01672426
ENAMINE-ZINC06552607