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MMsINC code: MMs02388956

Type: Ionized
Formula: C₂₀H₁₃N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c(N=Nc2ccc3c(cccc3)c2O)c2c1cccc2

InChI:

InChI=1/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7502 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -6.43113	SlogP: 4.7237	Reactive groups: 0

Topological Properties
Globularity: 0.0427732	Sterimol/B1: 3.19902	Sterimol/B2: 3.21048	Sterimol/B3: 4.92134
Sterimol/B4: 5.30049	Sterimol/L: 17.9559

Surface and Volume Properties
Accessible surface: 593.027	Positive charged surface: 243.667	Negative charged surface: 329.164	Volume: 333.375
Hydrophobic surface: 418.207	Hydrophilic surface: 174.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02388955
NCID-ZINC04521479