MMsINC Database Search


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MMsINC code: MMs02507657

Type: Neutral
Formula: C₁₂H₂₂O₅S₂

SMILES:

S1CCCSC1C(O)C(O)C1OC(OC1CO)(C)C

InChI:

InChI=1/C12H22O5S2/c1-12(2)16-7(6-13)10(17-12)8(14)9(15)11-18-4-3-5-19-11/h7-11,13-15H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7621 kcal/mol

Physical Properties
Molecular Weight: 310.435 g/mol	logS: -2.34252	SlogP: 0.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0988161	Sterimol/B1: 2.35326	Sterimol/B2: 2.94291	Sterimol/B3: 4.78542
Sterimol/B4: 6.60931	Sterimol/L: 14.8444

Surface and Volume Properties
Accessible surface: 513.636	Positive charged surface: 362.05	Negative charged surface: 151.586	Volume: 274.625
Hydrophobic surface: 308.024	Hydrophilic surface: 205.612

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.