MMsINC Database Search


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MMsINC code: MMs01811517

Type: Neutral
Formula: C₂₁H₂₂N₄O₄S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCOC)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N4O4S/c1-28-13-5-12-25-20(22)19(30(26,27)15-10-8-14(29-2)9-11-15)18-21(25)24-17-7-4-3-6-16(17)23-18/h3-4,6-11H,5,12-13,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.918 kcal/mol

Physical Properties
Molecular Weight: 426.497 g/mol	logS: -4.93789	SlogP: 3.311	Reactive groups: 0

Topological Properties
Globularity: 0.0835233	Sterimol/B1: 2.49015	Sterimol/B2: 3.72409	Sterimol/B3: 4.91034
Sterimol/B4: 11.294	Sterimol/L: 18.3997

Surface and Volume Properties
Accessible surface: 695.855	Positive charged surface: 466.814	Negative charged surface: 229.04	Volume: 386.375
Hydrophobic surface: 560.334	Hydrophilic surface: 135.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.