MMsINC Database Search


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MMsINC code: MMs02235406

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(O)(=O)(=O)c1c2c(cc(Nc3ccccc3)cc2)c(O)cc1

InChI:

InChI=1/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2112 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.5712	SlogP: 2.97	Reactive groups: 0

Topological Properties
Globularity: 0.0517322	Sterimol/B1: 3.01717	Sterimol/B2: 3.62732	Sterimol/B3: 4.1869
Sterimol/B4: 5.39432	Sterimol/L: 15.7042

Surface and Volume Properties
Accessible surface: 504.583	Positive charged surface: 251.8	Negative charged surface: 241.674	Volume: 269.25
Hydrophobic surface: 332.381	Hydrophilic surface: 172.202

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02235407
NCID-ZINC01577004