MMsINC Database Search


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MMsINC code: MMs02803456

Type: Neutral
Formula: C₂₃H₁₆N₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3cc4c(cc3)cccc4)ccc1O)cccc2

InChI:

InChI=1/C23H16N2O3S3/c26-20-12-10-17(14-22(20)30-23-24-19-7-3-4-8-21(19)29-23)25-31(27,28)18-11-9-15-5-1-2-6-16(15)13-18/h1-14,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.775 kcal/mol

Physical Properties
Molecular Weight: 464.59 g/mol	logS: -8.69476	SlogP: 6.1071	Reactive groups: 0

Topological Properties
Globularity: 0.149911	Sterimol/B1: 2.38414	Sterimol/B2: 3.79565	Sterimol/B3: 4.24976
Sterimol/B4: 11.267	Sterimol/L: 15.5196

Surface and Volume Properties
Accessible surface: 653.202	Positive charged surface: 317.808	Negative charged surface: 327.107	Volume: 395.375
Hydrophobic surface: 501.828	Hydrophilic surface: 151.374

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.