MMsINC Database Search


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MMsINC code: MMs00411664

Type: Ionized
Formula: C₂₁H₂₉N₂O₅S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCOCC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-17-3-9-21(10-4-17)29(25,26)23(18-5-7-20(27-2)8-6-18)16-19(24)15-22-11-13-28-14-12-22/h3-10,19,24H,11-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9288 kcal/mol

Physical Properties
Molecular Weight: 421.538 g/mol	logS: -3.60904	SlogP: 0.47492	Reactive groups: 0

Topological Properties
Globularity: 0.0956178	Sterimol/B1: 2.26508	Sterimol/B2: 2.76033	Sterimol/B3: 5.86033
Sterimol/B4: 10.4981	Sterimol/L: 16.8406

Surface and Volume Properties
Accessible surface: 688.575	Positive charged surface: 497.386	Negative charged surface: 191.189	Volume: 404.375
Hydrophobic surface: 576.792	Hydrophilic surface: 111.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00411663
ASINEX-ZINC04951853