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CHEMDIV-ZINC04971653

MMsINC code: MMs00976386

Type: Ionized
Formula: C₂₀H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C(=O)[O-])c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H20N2O6S/c1-13(23)22-9-7-14-12-17(5-6-18(14)22)29(27,28)10-8-19(24)21-16-4-2-3-15(11-16)20(25)26/h2-6,11-12H,7-10H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7365 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -3.9211	SlogP: 0.76157	Reactive groups: 0

Topological Properties
Globularity: 0.043848	Sterimol/B1: 3.2312	Sterimol/B2: 4.11466	Sterimol/B3: 5.14516
Sterimol/B4: 6.80771	Sterimol/L: 20.318

Surface and Volume Properties
Accessible surface: 678.013	Positive charged surface: 353.723	Negative charged surface: 324.29	Volume: 361.875
Hydrophobic surface: 446.895	Hydrophilic surface: 231.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00976385
CHEMDIV-ZINC04971653