MMsINC Database Search


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MMsINC code: MMs03808696

Type: Neutral
Formula: C₁₄H₁₀N₂O₅S

SMILES:

S1(=O)(=O)c2cc(ccc2Oc2c1cccc2)/C(/NO)=C\N=O

InChI:

InChI=1/C14H10N2O5S/c17-15-8-10(16-18)9-5-6-12-14(7-9)22(19,20)13-4-2-1-3-11(13)21-12/h1-8,16,18H/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.314 kcal/mol

Physical Properties
Molecular Weight: 318.309 g/mol	logS: -4.13223	SlogP: 2.6687	Reactive groups: 0

Topological Properties
Globularity: 0.0131247	Sterimol/B1: 2.13615	Sterimol/B2: 3.80538	Sterimol/B3: 3.93985
Sterimol/B4: 4.96129	Sterimol/L: 16.0619

Surface and Volume Properties
Accessible surface: 497.573	Positive charged surface: 226.839	Negative charged surface: 270.733	Volume: 255.75
Hydrophobic surface: 363.543	Hydrophilic surface: 134.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.