MMsINC Database Search


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MMsINC code: MMs02765716

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₃

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(ccc3)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3839 kcal/mol

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

Topological Properties
Globularity: 0.087682	Sterimol/B1: 3.4113	Sterimol/B2: 4.05504	Sterimol/B3: 5.2349
Sterimol/B4: 6.94135	Sterimol/L: 19.1014

Surface and Volume Properties
Accessible surface: 679.088	Positive charged surface: 336.79	Negative charged surface: 342.297	Volume: 386.875
Hydrophobic surface: 476.223	Hydrophilic surface: 202.865

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.