MMsINC Database Search


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MMsINC code: MMs00225965

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S₃

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1

InChI:

InChI=1/C21H28N2O4S3/c24-29(25,22-14-4-5-15-22)20-10-12-21(13-11-20)30(26,27)23(17-19-9-6-16-28-19)18-7-2-1-3-8-18/h6,9-13,16,18H,1-5,7-8,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1054 kcal/mol

Physical Properties
Molecular Weight: 468.663 g/mol	logS: -4.81009	SlogP: 4.3226	Reactive groups: 0

Topological Properties
Globularity: 0.108868	Sterimol/B1: 2.097	Sterimol/B2: 3.88369	Sterimol/B3: 5.70833
Sterimol/B4: 8.00468	Sterimol/L: 17.432

Surface and Volume Properties
Accessible surface: 661.834	Positive charged surface: 403.752	Negative charged surface: 258.082	Volume: 414.25
Hydrophobic surface: 543.579	Hydrophilic surface: 118.255

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.