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MMsINC code: MMs03264452

Type: Ionized
Formula: C₂₂H₁₇N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(Nc1ccc(O)cc1)ccc2Nc1ccccc1

InChI:

InChI=1/C22H18N2O4S/c25-17-11-9-16(10-12-17)23-19-13-14-20(24-15-5-2-1-3-6-15)22-18(19)7-4-8-21(22)29(26,27)28/h1-14,23-25H,(H,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.885 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -6.26304	SlogP: 4.9367	Reactive groups: 0

Topological Properties
Globularity: 0.069146	Sterimol/B1: 2.24905	Sterimol/B2: 3.17374	Sterimol/B3: 4.33983
Sterimol/B4: 9.54122	Sterimol/L: 17.0888

Surface and Volume Properties
Accessible surface: 629.758	Positive charged surface: 299.74	Negative charged surface: 318.928	Volume: 361.125
Hydrophobic surface: 481.901	Hydrophilic surface: 147.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03264451
PUBCHEM-ZINC05421764