MMsINC Database Search


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MMsINC code: MMs00444304

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCCC1

InChI:

InChI=1/C17H26N2O3S2/c20-17(18-14-8-4-1-2-5-9-14)16-12-15(13-23-16)24(21,22)19-10-6-3-7-11-19/h12-14H,1-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4629 kcal/mol

Physical Properties
Molecular Weight: 370.538 g/mol	logS: -3.99175	SlogP: 3.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0591201	Sterimol/B1: 3.31046	Sterimol/B2: 4.354	Sterimol/B3: 4.82675
Sterimol/B4: 5.09388	Sterimol/L: 18.2835

Surface and Volume Properties
Accessible surface: 606.511	Positive charged surface: 392.388	Negative charged surface: 214.123	Volume: 339.625
Hydrophobic surface: 516.296	Hydrophilic surface: 90.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.