MMsINC Database Search


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MMsINC code: MMs00547881

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CNS(=O)(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O4S2/c25-29(26,19-10-3-1-4-11-19)23-17-22-21-14-8-7-9-18(21)15-16-24(22)30(27,28)20-12-5-2-6-13-20/h1-14,22-23H,15-17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6119 kcal/mol

Physical Properties
Molecular Weight: 442.56 g/mol	logS: -4.88253	SlogP: 3.04867	Reactive groups: 0

Topological Properties
Globularity: 0.157196	Sterimol/B1: 3.74262	Sterimol/B2: 4.75009	Sterimol/B3: 5.43893
Sterimol/B4: 6.86385	Sterimol/L: 16.9345

Surface and Volume Properties
Accessible surface: 663.988	Positive charged surface: 330.209	Negative charged surface: 333.779	Volume: 392.5
Hydrophobic surface: 556.356	Hydrophilic surface: 107.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.