MMsINC Database Search


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MMsINC code: MMs02406568

Type: Neutral
Formula: C₁₀H₂₃NO₆S

SMILES:

S(CCO)CN(CC(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C10H23NO6S/c1-11(6-18-3-2-12)4-7(14)9(16)10(17)8(15)5-13/h7-10,12-17H,2-6H2,1H3/t7-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.411 kcal/mol

Physical Properties
Molecular Weight: 285.361 g/mol	logS: 1.02943	SlogP: -2.9629	Reactive groups: 0

Topological Properties
Globularity: 0.0622036	Sterimol/B1: 2.2571	Sterimol/B2: 3.2662	Sterimol/B3: 3.69107
Sterimol/B4: 5.74326	Sterimol/L: 18.188

Surface and Volume Properties
Accessible surface: 523.491	Positive charged surface: 394.087	Negative charged surface: 129.404	Volume: 263.25
Hydrophobic surface: 248.568	Hydrophilic surface: 274.923

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.