MMsINC Database Search


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MMsINC code: MMs00411658

Type: Ionized
Formula: C₂₁H₂₉N₂O₅S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCOCC1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-17-7-9-19(10-8-17)29(25,26)23(20-5-3-4-6-21(20)27-2)16-18(24)15-22-11-13-28-14-12-22/h3-10,18,24H,11-16H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4816 kcal/mol

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

Topological Properties
Globularity: 0.115758	Sterimol/B1: 2.14196	Sterimol/B2: 4.63563	Sterimol/B3: 4.9162
Sterimol/B4: 10.0109	Sterimol/L: 16.7419

Surface and Volume Properties
Accessible surface: 657.568	Positive charged surface: 477.38	Negative charged surface: 180.187	Volume: 403
Hydrophobic surface: 564.676	Hydrophilic surface: 92.892

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:

MMs00411657
ASINEX-ZINC04951840