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IBS-ZINC02231418

MMsINC code: MMs01810489

Type: Ionized
Formula: C₁₈H₁₂N₂O₆S-2

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(Cc2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H14N2O6S/c21-15-14(19-13-4-2-1-3-12(13)17(24)25)27-18(26)20(15)9-10-5-7-11(8-6-10)16(22)23/h1-8,14,19H,9H2,(H,22,23)(H,24,25)/p-2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.368 g/mol	logS: -4.94024	SlogP: 0.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0906383	Sterimol/B1: 3.09443	Sterimol/B2: 4.07233	Sterimol/B3: 4.84852
Sterimol/B4: 5.75088	Sterimol/L: 17.2927

Surface and Volume Properties
Accessible surface: 589.192	Positive charged surface: 243.831	Negative charged surface: 345.361	Volume: 322.5
Hydrophobic surface: 309.109	Hydrophilic surface: 280.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01810488
IBS-ZINC02231418