MMsINC Database Search


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MMsINC code: MMs01342011

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C20H22N2O4S3/c1-13-12-14(2)16(4)20(15(13)3)29(25,26)22-18-9-6-5-8-17(18)21-28(23,24)19-10-7-11-27-19/h5-12,21-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.194 kcal/mol

Physical Properties
Molecular Weight: 450.604 g/mol	logS: -5.94235	SlogP: 4.58338	Reactive groups: 0

Topological Properties
Globularity: 0.195725	Sterimol/B1: 3.43898	Sterimol/B2: 3.64191	Sterimol/B3: 6.34856
Sterimol/B4: 6.63856	Sterimol/L: 14.4497

Surface and Volume Properties
Accessible surface: 638.225	Positive charged surface: 304.402	Negative charged surface: 333.822	Volume: 384.75
Hydrophobic surface: 501.794	Hydrophilic surface: 136.431

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: 0

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Ions/Tautomers related molecules: no related molecules available.