MMsINC Database Search


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MMsINC code: MMs01625047

Type: Ionized
Formula: C₁₉H₃₀N₃O₆S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)C[NH+]2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C19H29N3O6S/c1-16(23)21-8-6-20(7-9-21)14-17(24)15-28-18-2-4-19(5-3-18)29(25,26)22-10-12-27-13-11-22/h2-5,17,24H,6-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6818 kcal/mol

Physical Properties
Molecular Weight: 428.53 g/mol	logS: -1.53404	SlogP: -1.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0448901	Sterimol/B1: 2.91514	Sterimol/B2: 4.26037	Sterimol/B3: 4.74102
Sterimol/B4: 6.12828	Sterimol/L: 21.825

Surface and Volume Properties
Accessible surface: 706.643	Positive charged surface: 518.477	Negative charged surface: 188.166	Volume: 393.875
Hydrophobic surface: 534.487	Hydrophilic surface: 172.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01625046
ENAMINE-ZINC05577907