MMsINC Database Search


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MMsINC code: MMs03471718

Type: Neutral
Formula: C₁₅H₂₆N₂O₆S

SMILES:

S1CC(=O)N(CCCCC(NC(=O)C)C(OC)=O)C1C(OC)OC

InChI:

InChI=1/C15H26N2O6S/c1-10(18)16-11(14(20)21-2)7-5-6-8-17-12(19)9-24-13(17)15(22-3)23-4/h11,13,15H,5-9H2,1-4H3,(H,16,18)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2682 kcal/mol

Physical Properties
Molecular Weight: 362.447 g/mol	logS: -2.03799	SlogP: 0.3548	Reactive groups: 0

Topological Properties
Globularity: 0.111883	Sterimol/B1: 2.19477	Sterimol/B2: 3.51009	Sterimol/B3: 6.0741
Sterimol/B4: 8.48078	Sterimol/L: 16.9338

Surface and Volume Properties
Accessible surface: 642.992	Positive charged surface: 485.011	Negative charged surface: 157.981	Volume: 337
Hydrophobic surface: 481.593	Hydrophilic surface: 161.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.