MMsINC Database Search


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MMsINC code: MMs01924642

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

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

InChI:

InChI=1/C20H20N4O4S/c1-27-12-11-24-19(21)18(29(25,26)14-9-7-13(28-2)8-10-14)17-20(24)23-16-6-4-3-5-15(16)22-17/h3-10H,11-12,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.756 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.73612	SlogP: 2.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0919692	Sterimol/B1: 2.15762	Sterimol/B2: 3.53767	Sterimol/B3: 4.95137
Sterimol/B4: 11.5584	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 669.705	Positive charged surface: 442.862	Negative charged surface: 226.842	Volume: 366.5
Hydrophobic surface: 531.672	Hydrophilic surface: 138.033

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.