MMsINC Database Search


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MMsINC code: MMs02159395

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C17H14N2O5S/c1-11-6-9-14(19(20)21)10-16(11)25(22,23)24-15-5-3-4-13-8-7-12(2)18-17(13)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.122 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -5.33484	SlogP: 3.52754	Reactive groups: 0

Topological Properties
Globularity: 0.121139	Sterimol/B1: 2.20994	Sterimol/B2: 2.28816	Sterimol/B3: 5.19209
Sterimol/B4: 7.77053	Sterimol/L: 14.8911

Surface and Volume Properties
Accessible surface: 554.357	Positive charged surface: 250.687	Negative charged surface: 297.68	Volume: 301
Hydrophobic surface: 412.948	Hydrophilic surface: 141.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.