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ASINEX-ZINC00722405

MMsINC code: MMs00153471

Type: Ionized
Formula: C₂₁H₂₃N₂O₅S-

SMILES:

s1c2CC(CCc2c(C(=O)Nc2ccccc2OC)c1NC(=O)CCC(=O)[O-])C

InChI:

InChI=1/C21H24N2O5S/c1-12-7-8-13-16(11-12)29-21(23-17(24)9-10-18(25)26)19(13)20(27)22-14-5-3-4-6-15(14)28-2/h3-6,12H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5692 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.49 g/mol	logS: -5.19651	SlogP: 2.60234	Reactive groups: 0

Topological Properties
Globularity: 0.0569354	Sterimol/B1: 2.44002	Sterimol/B2: 2.99449	Sterimol/B3: 4.06136
Sterimol/B4: 13.1339	Sterimol/L: 17.1146

Surface and Volume Properties
Accessible surface: 692.437	Positive charged surface: 442.162	Negative charged surface: 250.274	Volume: 383.5
Hydrophobic surface: 509.557	Hydrophilic surface: 182.88

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

MMs00153470
ASINEX-ZINC00722405