MMsINC Database Search


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MMsINC code: MMs00900467

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1c2c(ccc1)c(S(=O)(=O)Nc1ccccc1C)ccc2

InChI:

InChI=1/C24H22N2O4S2/c1-17-9-3-5-13-21(17)25-31(27,28)23-15-7-12-20-19(23)11-8-16-24(20)32(29,30)26-22-14-6-4-10-18(22)2/h3-16,25-26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9707 kcal/mol

Physical Properties
Molecular Weight: 466.582 g/mol	logS: -6.90738	SlogP: 5.05824	Reactive groups: 0

Topological Properties
Globularity: 0.395016	Sterimol/B1: 2.63576	Sterimol/B2: 3.93097	Sterimol/B3: 6.47208
Sterimol/B4: 7.42095	Sterimol/L: 12.2154

Surface and Volume Properties
Accessible surface: 614.562	Positive charged surface: 317.342	Negative charged surface: 292.741	Volume: 412.5
Hydrophobic surface: 478.036	Hydrophilic surface: 136.526

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.