MMsINC Database Search


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MMsINC code: MMs01236285

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3ccc(cc3)C)ccc1O)cccc2

InChI:

InChI=1/C20H16N2O3S3/c1-13-6-9-15(10-7-13)28(24,25)22-14-8-11-17(23)19(12-14)27-20-21-16-4-2-3-5-18(16)26-20/h2-12,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8115 kcal/mol

Physical Properties
Molecular Weight: 428.557 g/mol	logS: -7.2908	SlogP: 5.26232	Reactive groups: 0

Topological Properties
Globularity: 0.129946	Sterimol/B1: 2.3155	Sterimol/B2: 3.67815	Sterimol/B3: 4.07376
Sterimol/B4: 10.5893	Sterimol/L: 15.7662

Surface and Volume Properties
Accessible surface: 611.898	Positive charged surface: 310.429	Negative charged surface: 301.469	Volume: 365.625
Hydrophobic surface: 462.885	Hydrophilic surface: 149.013

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: 1

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Ions/Tautomers related molecules: no related molecules available.