MMsINC Database Search


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MMsINC code: MMs01635897

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

s1cc(c2c1nc(nc2N(CCOC)CCOC)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H24N4O2S/c1-28-13-11-27(12-14-29-2)22-20-19(17-7-4-3-5-8-17)16-30-23(20)26-21(25-22)18-9-6-10-24-15-18/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.586 kcal/mol

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -6.93052	SlogP: 4.5195	Reactive groups: 0

Topological Properties
Globularity: 0.207271	Sterimol/B1: 2.44317	Sterimol/B2: 4.24517	Sterimol/B3: 5.70992
Sterimol/B4: 7.89998	Sterimol/L: 16.3304

Surface and Volume Properties
Accessible surface: 617.866	Positive charged surface: 441.502	Negative charged surface: 174.063	Volume: 398.625
Hydrophobic surface: 576.35	Hydrophilic surface: 41.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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.