MMsINC Database Search


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MMsINC code: MMs02487739

Type: Neutral
Formula: C₁₁H₂₂N₂O₅S

SMILES:

S=C(NC1OC(CO)C(O)C(O)C1O)NCCCC

InChI:

InChI=1/C11H22N2O5S/c1-2-3-4-12-11(19)13-10-9(17)8(16)7(15)6(5-14)18-10/h6-10,14-17H,2-5H2,1H3,(H2,12,13,19)/t6-,7+,8+,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8378 kcal/mol

Physical Properties
Molecular Weight: 294.372 g/mol	logS: -1.22722	SlogP: -1.9495	Reactive groups: 1

Topological Properties
Globularity: 0.0798606	Sterimol/B1: 2.593	Sterimol/B2: 4.4865	Sterimol/B3: 5.50002
Sterimol/B4: 5.61449	Sterimol/L: 15.9971

Surface and Volume Properties
Accessible surface: 535.376	Positive charged surface: 394.33	Negative charged surface: 141.046	Volume: 266
Hydrophobic surface: 258.96	Hydrophilic surface: 276.416

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.