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PUBCHEM-ZINC06584515

MMsINC code: MMs03809377

Type: Ionized
Formula: C₂₁H₁₅N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(NC(=O)Nc3cc4c(cc3)cccc4)cc2)c1

InChI:

InChI=1/C21H16N2O5S/c24-20-12-18(29(26,27)28)11-15-10-17(7-8-19(15)20)23-21(25)22-16-6-5-13-3-1-2-4-14(13)9-16/h1-12,24H,(H2,22,23,25)(H,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2429 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -6.76745	SlogP: 4.2467	Reactive groups: 0

Topological Properties
Globularity: 0.00309489	Sterimol/B1: 2.85691	Sterimol/B2: 3.23359	Sterimol/B3: 4.52846
Sterimol/B4: 5.72435	Sterimol/L: 20.5129

Surface and Volume Properties
Accessible surface: 646.256	Positive charged surface: 280.683	Negative charged surface: 343.27	Volume: 352.25
Hydrophobic surface: 431.342	Hydrophilic surface: 214.914

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03809376
PUBCHEM-ZINC06584515