MMsINC Database Search


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MMsINC code: MMs02599107

Type: Neutral
Formula: C₂₂H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1c2c3c(ccc2)C(=O)N(c3cc1)C

InChI:

InChI=1/C22H16N2O4S/c1-24-18-10-12-20(15-7-4-8-16(21(15)18)22(24)26)29(27,28)23-17-9-11-19(25)14-6-3-2-5-13(14)17/h2-12,23,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.296 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -6.65903	SlogP: 4.0894	Reactive groups: 0

Topological Properties
Globularity: 0.122964	Sterimol/B1: 3.12201	Sterimol/B2: 3.6645	Sterimol/B3: 5.28664
Sterimol/B4: 7.45046	Sterimol/L: 16.1839

Surface and Volume Properties
Accessible surface: 595.657	Positive charged surface: 319.022	Negative charged surface: 259.613	Volume: 349
Hydrophobic surface: 437.877	Hydrophilic surface: 157.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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.