MMsINC Database Search


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MMsINC code: MMs02568219

Type: Neutral
Formula: C₂₂H₃₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1c2c(ccc1OCC)c(S(=O)(=O)N1CCCCC1)ccc2

InChI:

InChI=1/C22H30N2O5S2/c1-2-29-20-13-12-18-19(22(20)31(27,28)24-16-7-4-8-17-24)10-9-11-21(18)30(25,26)23-14-5-3-6-15-23/h9-13H,2-8,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3129 kcal/mol

Physical Properties
Molecular Weight: 466.623 g/mol	logS: -4.97577	SlogP: 3.5877	Reactive groups: 0

Topological Properties
Globularity: 0.158658	Sterimol/B1: 2.4784	Sterimol/B2: 4.14405	Sterimol/B3: 4.49147
Sterimol/B4: 10.1677	Sterimol/L: 15.5844

Surface and Volume Properties
Accessible surface: 682.352	Positive charged surface: 461.488	Negative charged surface: 213.586	Volume: 415.375
Hydrophobic surface: 564.029	Hydrophilic surface: 118.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.