MMsINC Database Search


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MMsINC code: MMs03698546

Type: Neutral
Formula: C₂₂H₂₀N₆OS

SMILES:

S(CC(=O)N(Cc1cccnc1)Cc1[nH]c(nc1)-c1ccccc1)c1ncccn1

InChI:

InChI=1/C22H20N6OS/c29-20(16-30-22-24-10-5-11-25-22)28(14-17-6-4-9-23-12-17)15-19-13-26-21(27-19)18-7-2-1-3-8-18/h1-13H,14-16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9585 kcal/mol

Physical Properties
Molecular Weight: 416.509 g/mol	logS: -5.69792	SlogP: 4.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0532488	Sterimol/B1: 3.43941	Sterimol/B2: 3.66712	Sterimol/B3: 5.13888
Sterimol/B4: 8.56728	Sterimol/L: 17.4832

Surface and Volume Properties
Accessible surface: 694.094	Positive charged surface: 455.62	Negative charged surface: 238.474	Volume: 392
Hydrophobic surface: 552.445	Hydrophilic surface: 141.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.