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ASINEX-ZINC00811027

MMsINC code: MMs00175408

Type: Ionized
Formula: C₁₉H₁₅N₄O₅S-

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C19H16N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-11H,1H3,(H,22,24)(H,25,26)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.63061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.418 g/mol	logS: -5.06455	SlogP: 1.20162	Reactive groups: 0

Topological Properties
Globularity: 0.0529684	Sterimol/B1: 2.39608	Sterimol/B2: 3.31673	Sterimol/B3: 5.57862
Sterimol/B4: 6.89981	Sterimol/L: 19.3542

Surface and Volume Properties
Accessible surface: 636.75	Positive charged surface: 332.101	Negative charged surface: 304.649	Volume: 352.25
Hydrophobic surface: 430.786	Hydrophilic surface: 205.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00175407
ASINEX-ZINC00811027