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ASINEX-ZINC01144730

MMsINC code: MMs00229414

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H24N2O5S/c1-15-10-11-16(20(24)22-18-9-5-4-8-17(18)21(25)26)14-19(15)29(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2128 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.35422	SlogP: 3.51022	Reactive groups: 0

Topological Properties
Globularity: 0.0568157	Sterimol/B1: 2.38472	Sterimol/B2: 3.73334	Sterimol/B3: 4.09176
Sterimol/B4: 9.72244	Sterimol/L: 17.1343

Surface and Volume Properties
Accessible surface: 643.088	Positive charged surface: 399.279	Negative charged surface: 243.809	Volume: 375.5
Hydrophobic surface: 491.885	Hydrophilic surface: 151.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00229415
ASINEX-ZINC01144730