MMsINC Database Search


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MMsINC code: MMs02235408

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(Nc3ccccc3)cc2)c1

InChI:

InChI=1/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/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)=72.0374 kcal/mol

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

Topological Properties
Globularity: 0.0487807	Sterimol/B1: 2.91029	Sterimol/B2: 3.41072	Sterimol/B3: 3.68163
Sterimol/B4: 6.92645	Sterimol/L: 14.6882

Surface and Volume Properties
Accessible surface: 515.596	Positive charged surface: 254.933	Negative charged surface: 249.555	Volume: 269.25
Hydrophobic surface: 333.835	Hydrophilic surface: 181.761

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

MMs02235409
NCID-ZINC01577005