MMsINC Database Search


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MMsINC code: MMs00999910

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

s1c2nc(nc(N3CCOCC3)c2c(C)c1C(=O)Nc1cc(ccc1OC)C)C

InChI:

InChI=1/C21H24N4O3S/c1-12-5-6-16(27-4)15(11-12)24-20(26)18-13(2)17-19(25-7-9-28-10-8-25)22-14(3)23-21(17)29-18/h5-6,11H,7-10H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.49 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -5.88279	SlogP: 3.71406	Reactive groups: 0

Topological Properties
Globularity: 0.0456305	Sterimol/B1: 2.10785	Sterimol/B2: 2.4794	Sterimol/B3: 5.05297
Sterimol/B4: 9.30977	Sterimol/L: 16.3031

Surface and Volume Properties
Accessible surface: 677.644	Positive charged surface: 475.553	Negative charged surface: 198.487	Volume: 382.375
Hydrophobic surface: 585.674	Hydrophilic surface: 91.97

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.