MMsINC Database Search


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MMsINC code: MMs02954132

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₃

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(cc3)C)cc2)cc1

InChI:

InChI=1/C20H20N2O4S3/c1-15-3-5-16(6-4-15)21-28(23,24)19-11-7-17(8-12-19)22-29(25,26)20-13-9-18(27-2)10-14-20/h3-14,21-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6798 kcal/mol

Physical Properties
Molecular Weight: 448.588 g/mol	logS: -6.20388	SlogP: 4.31852	Reactive groups: 0

Topological Properties
Globularity: 0.13809	Sterimol/B1: 2.4608	Sterimol/B2: 4.18915	Sterimol/B3: 6.33748
Sterimol/B4: 6.77335	Sterimol/L: 18.2281

Surface and Volume Properties
Accessible surface: 676.654	Positive charged surface: 340.549	Negative charged surface: 336.105	Volume: 386.75
Hydrophobic surface: 472.879	Hydrophilic surface: 203.775

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: 1

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Ions/Tautomers related molecules: no related molecules available.