MMsINC Database Search


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MMsINC code: MMs02399601

Type: Neutral
Formula: C₁₄H₂₀O₈S

SMILES:

S(OC1C(O)C(O)C(OC1OCc1ccccc1)CO)(=O)(=O)C

InChI:

InChI=1/C14H20O8S/c1-23(18,19)22-13-12(17)11(16)10(7-15)21-14(13)20-8-9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11+,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9257 kcal/mol

Physical Properties
Molecular Weight: 348.372 g/mol	logS: -1.4314	SlogP: -0.7466	Reactive groups: 0

Topological Properties
Globularity: 0.131091	Sterimol/B1: 2.23053	Sterimol/B2: 3.23054	Sterimol/B3: 4.84337
Sterimol/B4: 9.06295	Sterimol/L: 14.0564

Surface and Volume Properties
Accessible surface: 562.821	Positive charged surface: 342.952	Negative charged surface: 219.869	Volume: 296.125
Hydrophobic surface: 352.705	Hydrophilic surface: 210.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.