MMsINC Database Search


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MMsINC code: MMs03210565

Type: Neutral
Formula: C₈H₁₉NO₅S₂

SMILES:

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

InChI:

InChI=1/C8H19NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-8,10-16H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2801 kcal/mol

Physical Properties
Molecular Weight: 273.374 g/mol	logS: 0.11086	SlogP: -2.5027	Reactive groups: 1

Topological Properties
Globularity: 0.0753815	Sterimol/B1: 2.03867	Sterimol/B2: 2.70892	Sterimol/B3: 4.07206
Sterimol/B4: 6.09232	Sterimol/L: 14.368

Surface and Volume Properties
Accessible surface: 466.191	Positive charged surface: 301.985	Negative charged surface: 164.205	Volume: 236.5
Hydrophobic surface: 205.359	Hydrophilic surface: 260.832

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.