MMsINC Database Search


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MMsINC code: MMs02519791

Type: Neutral
Formula: C₁₄H₁₇NO₇S₂

SMILES:

s1c2c(nc1S(=O)(=O)CC1OC(OC)C(O)C(O)C1O)cccc2

InChI:

InChI=1/C14H17NO7S2/c1-21-13-12(18)11(17)10(16)8(22-13)6-24(19,20)14-15-7-4-2-3-5-9(7)23-14/h2-5,8,10-13,16-18H,6H2,1H3/t8-,10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7779 kcal/mol

Physical Properties
Molecular Weight: 375.422 g/mol	logS: -2.51965	SlogP: -0.476	Reactive groups: 0

Topological Properties
Globularity: 0.0867066	Sterimol/B1: 2.12329	Sterimol/B2: 3.35045	Sterimol/B3: 4.9013
Sterimol/B4: 7.47906	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 568.233	Positive charged surface: 347.842	Negative charged surface: 220.391	Volume: 303.75
Hydrophobic surface: 360.448	Hydrophilic surface: 207.785

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.