MMsINC Database Search


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MMsINC code: MMs01938491

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)CN1C(=O)CCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O5S/c1-13-5-7-14(8-6-13)26(24,25)20-11-3-2-4-15(20)16(21)12-19-17(22)9-10-18(19)23/h5-8,15H,2-4,9-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2677 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.22443	SlogP: 1.25632	Reactive groups: 1

Topological Properties
Globularity: 0.183728	Sterimol/B1: 2.3365	Sterimol/B2: 2.90612	Sterimol/B3: 5.7652
Sterimol/B4: 10.0889	Sterimol/L: 13.211

Surface and Volume Properties
Accessible surface: 573.463	Positive charged surface: 368.916	Negative charged surface: 204.547	Volume: 337.625
Hydrophobic surface: 456.609	Hydrophilic surface: 116.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.