MMsINC Database Search


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MMsINC code: MMs02235407

Type: Ionized
Formula: C₁₆H₁₂NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0453 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.64272	SlogP: 3.1931	Reactive groups: 0

Topological Properties
Globularity: 0.0420838	Sterimol/B1: 3.05876	Sterimol/B2: 3.27438	Sterimol/B3: 4.08332
Sterimol/B4: 5.31216	Sterimol/L: 15.8017

Surface and Volume Properties
Accessible surface: 510.154	Positive charged surface: 221.988	Negative charged surface: 278.515	Volume: 272.75
Hydrophobic surface: 348.764	Hydrophilic surface: 161.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02235406
NCID-ZINC01577004