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MMsINC code: MMs03459450

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄S-

SMILES:

Clc1cc(S(=O)(=O)[O-])cc(N=Nc2c3c(ccc2O)cccc3)c1CC

InChI:

InChI=1/C18H15ClN2O4S/c1-2-13-15(19)9-12(26(23,24)25)10-16(13)20-21-18-14-6-4-3-5-11(14)7-8-17(18)22/h3-10,22H,2H2,1H3,(H,23,24,25)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7392 kcal/mol

Physical Properties
Molecular Weight: 389.839 g/mol	logS: -6.32518	SlogP: 5.08067	Reactive groups: 0

Topological Properties
Globularity: 0.0352677	Sterimol/B1: 2.13474	Sterimol/B2: 2.56948	Sterimol/B3: 4.26583
Sterimol/B4: 8.96091	Sterimol/L: 15.0754

Surface and Volume Properties
Accessible surface: 574.758	Positive charged surface: 221.812	Negative charged surface: 343.959	Volume: 328.25
Hydrophobic surface: 426.146	Hydrophilic surface: 148.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03459449
PUBCHEM-ZINC05956041