MMsINC Database Search


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MMsINC code: MMs00999947

Type: Neutral
Formula: C₂₂H₂₆N₆OS

SMILES:

s1c2ncnc(N3CCN(CC3)c3ncccc3)c2c(C)c1C(=O)N1CCCCC1

InChI:

InChI=1/C22H26N6OS/c1-16-18-20(27-13-11-26(12-14-27)17-7-3-4-8-23-17)24-15-25-21(18)30-19(16)22(29)28-9-5-2-6-10-28/h3-4,7-8,15H,2,5-6,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.114 kcal/mol

Physical Properties
Molecular Weight: 422.557 g/mol	logS: -4.82273	SlogP: 3.34742	Reactive groups: 0

Topological Properties
Globularity: 0.0537112	Sterimol/B1: 3.1072	Sterimol/B2: 3.97701	Sterimol/B3: 4.53457
Sterimol/B4: 7.65635	Sterimol/L: 18.7943

Surface and Volume Properties
Accessible surface: 672.412	Positive charged surface: 499.192	Negative charged surface: 169.209	Volume: 396.5
Hydrophobic surface: 552.604	Hydrophilic surface: 119.808

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.