MMsINC Database Search


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MMsINC code: MMs02233100

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S₃

SMILES:

s1c2cc(\N=C\c3ccc(NS(=O)(=O)c4ccccc4)cc3O)ccc2nc1SCC

InChI:

InChI=1/C22H19N3O3S3/c1-2-29-22-24-19-11-10-16(13-21(19)30-22)23-14-15-8-9-17(12-20(15)26)25-31(27,28)18-6-4-3-5-7-18/h3-14,25-26H,2H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.17 kcal/mol

Physical Properties
Molecular Weight: 469.61 g/mol	logS: -7.24497	SlogP: 5.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0395951	Sterimol/B1: 3.94244	Sterimol/B2: 3.98546	Sterimol/B3: 4.55288
Sterimol/B4: 5.05216	Sterimol/L: 22.1658

Surface and Volume Properties
Accessible surface: 744.585	Positive charged surface: 398.357	Negative charged surface: 346.227	Volume: 412
Hydrophobic surface: 530.234	Hydrophilic surface: 214.351

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.