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ASINEX-ZINC04559279

MMsINC code: MMs00352201

Type: Ionized
Formula: C₁₉H₂₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/p-1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.61738 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.484 g/mol	logS: -3.60675	SlogP: 1.356	Reactive groups: 0

Topological Properties
Globularity: 0.116488	Sterimol/B1: 2.94365	Sterimol/B2: 3.75146	Sterimol/B3: 5.05029
Sterimol/B4: 6.36173	Sterimol/L: 15.8648

Surface and Volume Properties
Accessible surface: 617.421	Positive charged surface: 401.259	Negative charged surface: 216.162	Volume: 356
Hydrophobic surface: 468.407	Hydrophilic surface: 149.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00352200
ASINEX-ZINC04559279