MMsINC Database Search


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MMsINC code: MMs00311968

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCCCOC

InChI:

InChI=1/C19H25N3O5S/c1-25-6-2-3-20-19(28)22(4-5-23)12-14-9-13-10-16-17(27-8-7-26-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,28)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9878 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -3.97763	SlogP: 0.9986	Reactive groups: 0

Topological Properties
Globularity: 0.0644954	Sterimol/B1: 2.4894	Sterimol/B2: 2.53522	Sterimol/B3: 5.85291
Sterimol/B4: 8.83906	Sterimol/L: 20.4574

Surface and Volume Properties
Accessible surface: 687.636	Positive charged surface: 540.269	Negative charged surface: 147.367	Volume: 373.125
Hydrophobic surface: 508.859	Hydrophilic surface: 178.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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.