MMsINC Database Search


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MMsINC code: MMs00254496

Type: Ionized
Formula: C₁₉H₃₀N₃O₅S+

SMILES:

S(=O)(=O)(N1CCC([NH+]2CCCCC2)(CC1)C(=O)N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H29N3O5S/c1-26-16-7-6-15(14-17(16)27-2)28(24,25)22-12-8-19(9-13-22,18(20)23)21-10-4-3-5-11-21/h6-7,14H,3-5,8-13H2,1-2H3,(H2,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8312 kcal/mol

Physical Properties
Molecular Weight: 412.531 g/mol	logS: -2.85779	SlogP: -0.2188	Reactive groups: 0

Topological Properties
Globularity: 0.308996	Sterimol/B1: 3.04904	Sterimol/B2: 3.22425	Sterimol/B3: 6.67435
Sterimol/B4: 8.70235	Sterimol/L: 12.9733

Surface and Volume Properties
Accessible surface: 621.109	Positive charged surface: 471.336	Negative charged surface: 149.772	Volume: 386.25
Hydrophobic surface: 460.969	Hydrophilic surface: 160.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00254495
ASINEX-ZINC01431417