MMsINC Database Search


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MMsINC code: MMs00016211

Type: Neutral
Formula: C₈H₁₇NO₅S₂

SMILES:

SC(=S)N(CC(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7064 kcal/mol

Physical Properties
Molecular Weight: 271.358 g/mol	logS: -1.16074	SlogP: -2.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0739624	Sterimol/B1: 2.25039	Sterimol/B2: 3.07807	Sterimol/B3: 3.44892
Sterimol/B4: 6.27656	Sterimol/L: 15.0509

Surface and Volume Properties
Accessible surface: 465.189	Positive charged surface: 294.408	Negative charged surface: 170.782	Volume: 233
Hydrophobic surface: 190.091	Hydrophilic surface: 275.098

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.