MMsINC Database Search


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MMsINC code: MMs00860012

Type: Neutral
Formula: C₂₃H₁₆N₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3c4c(ccc3)cccc4)ccc1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4896 kcal/mol

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

Topological Properties
Globularity: 0.233385	Sterimol/B1: 2.26008	Sterimol/B2: 2.92453	Sterimol/B3: 6.81104
Sterimol/B4: 10.1792	Sterimol/L: 15.5259

Surface and Volume Properties
Accessible surface: 648.086	Positive charged surface: 325.419	Negative charged surface: 316.959	Volume: 396.5
Hydrophobic surface: 506.044	Hydrophilic surface: 142.042

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.