MMsINC Database Search


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MMsINC code: MMs00192110

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C16H22N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5729 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -2.47658	SlogP: 0.7199	Reactive groups: 0

Topological Properties
Globularity: 0.0703959	Sterimol/B1: 3.60557	Sterimol/B2: 3.66311	Sterimol/B3: 4.78264
Sterimol/B4: 4.95277	Sterimol/L: 18.6339

Surface and Volume Properties
Accessible surface: 595.222	Positive charged surface: 362.222	Negative charged surface: 233	Volume: 318.75
Hydrophobic surface: 391.977	Hydrophilic surface: 203.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00192109
ASINEX-ZINC00850266