MMsINC Database Search


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MMsINC code: MMs03827697

Type: Neutral
Formula: C₈H₁₈NO₅S₂+

SMILES:

[SH+]=C(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)/p+1/t4-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.998 kcal/mol

Physical Properties
Molecular Weight: 272.366 g/mol	logS: -1.02694	SlogP: -3.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0719226	Sterimol/B1: 2.21128	Sterimol/B2: 3.11004	Sterimol/B3: 3.40905
Sterimol/B4: 6.1689	Sterimol/L: 15.195

Surface and Volume Properties
Accessible surface: 467.418	Positive charged surface: 308.992	Negative charged surface: 158.426	Volume: 236.125
Hydrophobic surface: 204.675	Hydrophilic surface: 262.743

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.