MMsINC Database Search


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MMsINC code: MMs02395100

Type: Neutral
Formula: C₉H₁₉NO₅S

SMILES:

SCCNCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C9H19NO5S/c1-14-9-8(13)7(12)6(11)5(15-9)4-10-2-3-16/h5-13,16H,2-4H2,1H3/t5-,6+,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7221 kcal/mol

Physical Properties
Molecular Weight: 253.319 g/mol	logS: -0.05317	SlogP: -2.0402	Reactive groups: 1

Topological Properties
Globularity: 0.0771749	Sterimol/B1: 2.16095	Sterimol/B2: 2.42938	Sterimol/B3: 3.58365
Sterimol/B4: 7.27184	Sterimol/L: 14.3104

Surface and Volume Properties
Accessible surface: 472.291	Positive charged surface: 366.661	Negative charged surface: 105.629	Volume: 227.75
Hydrophobic surface: 274.597	Hydrophilic surface: 197.694

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.