MMsINC Database Search


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MMsINC code: MMs02404144

Type: Neutral
Formula: C₇H₁₅NO₄S

SMILES:

SC1C(N)C(O)C(OC1OC)CO

InChI:

InChI=1/C7H15NO4S/c1-11-7-6(13)4(8)5(10)3(2-9)12-7/h3-7,9-10,13H,2,8H2,1H3/t3-,4+,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3964 kcal/mol

Physical Properties
Molecular Weight: 209.266 g/mol	logS: -0.18013	SlogP: -1.6634	Reactive groups: 1

Topological Properties
Globularity: 0.22733	Sterimol/B1: 3.03118	Sterimol/B2: 4.15744	Sterimol/B3: 4.51651
Sterimol/B4: 5.678	Sterimol/L: 10.3123

Surface and Volume Properties
Accessible surface: 388.256	Positive charged surface: 315.676	Negative charged surface: 72.5805	Volume: 184
Hydrophobic surface: 215.668	Hydrophilic surface: 172.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02404145
NCID-ZINC04775623