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MMsINC code: MMs02382067

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(cc1)C)c(O)cc2

InChI:

InChI=1/C17H14N2O4S/c1-11-2-5-13(6-3-11)18-19-17-15-8-7-14(24(21,22)23)10-12(15)4-9-16(17)20/h2-10,20H,1H3,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8184 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -5.3176	SlogP: 3.95022	Reactive groups: 0

Topological Properties
Globularity: 0.00955079	Sterimol/B1: 2.68305	Sterimol/B2: 2.94309	Sterimol/B3: 3.36862
Sterimol/B4: 7.29265	Sterimol/L: 17.4576

Surface and Volume Properties
Accessible surface: 564.44	Positive charged surface: 270.894	Negative charged surface: 282.925	Volume: 298.25
Hydrophobic surface: 408.782	Hydrophilic surface: 155.658

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02382068
NCID-ZINC03953829