MMsINC Database Search


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MMsINC code: MMs02056520

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N(C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C17H24N2O5S2/c1-18(15-8-11-25(21,22)13-15)17(20)14-6-5-7-16(12-14)26(23,24)19-9-3-2-4-10-19/h5-7,12,15H,2-4,8-11,13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1307 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -2.55451	SlogP: 1.1203	Reactive groups: 0

Topological Properties
Globularity: 0.0502232	Sterimol/B1: 3.72541	Sterimol/B2: 3.79823	Sterimol/B3: 4.15731
Sterimol/B4: 6.15808	Sterimol/L: 18.1877

Surface and Volume Properties
Accessible surface: 614.72	Positive charged surface: 371.598	Negative charged surface: 243.122	Volume: 348.25
Hydrophobic surface: 452.23	Hydrophilic surface: 162.49

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.