MMsINC Database Search


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MMsINC code: MMs00858485

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1c2c(ccc1)c(S(=O)(=O)N1CCC(CC1)C)ccc2

InChI:

InChI=1/C22H30N2O4S2/c1-17-9-13-23(14-10-17)29(25,26)21-7-3-6-20-19(21)5-4-8-22(20)30(27,28)24-15-11-18(2)12-16-24/h3-8,17-18H,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4538 kcal/mol

Physical Properties
Molecular Weight: 450.624 g/mol	logS: -5.62862	SlogP: 3.681	Reactive groups: 0

Topological Properties
Globularity: 0.0724885	Sterimol/B1: 2.72711	Sterimol/B2: 3.14133	Sterimol/B3: 5.1109
Sterimol/B4: 9.22196	Sterimol/L: 16.5886

Surface and Volume Properties
Accessible surface: 664.246	Positive charged surface: 424.578	Negative charged surface: 230.401	Volume: 409.5
Hydrophobic surface: 521.429	Hydrophilic surface: 142.817

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.