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NCID-ZINC04403925

MMsINC code: MMs02384978

Type: Ionized
Formula: C₂₂H₂₂N₂O₆S₂-2

SMILES:

S(SCC(NC(=O)Cc1ccccc1)C(=O)[O-])CC(NC(=O)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C22H24N2O6S2/c25-19(11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9472 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 474.558 g/mol	logS: -6.20268	SlogP: -0.67746	Reactive groups: 1

Topological Properties
Globularity: 0.0491301	Sterimol/B1: 2.90956	Sterimol/B2: 4.30839	Sterimol/B3: 4.77036
Sterimol/B4: 9.23207	Sterimol/L: 19.1666

Surface and Volume Properties
Accessible surface: 768.355	Positive charged surface: 385.548	Negative charged surface: 382.807	Volume: 426.375
Hydrophobic surface: 506.232	Hydrophilic surface: 262.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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: 0

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Parent related molecule:

MMs02384977
NCID-ZINC04403925