MMsINC Database Search


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MMsINC code: MMs03033725

Type: Ionized
Formula: C₆H₁₀NO₅S₂-

SMILES:

S(SCC(O)C(=O)[O-])CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6894 kcal/mol

Physical Properties
Molecular Weight: 240.28 g/mol	logS: -1.66323	SlogP: -4.161	Reactive groups: 1

Topological Properties
Globularity: 0.0722816	Sterimol/B1: 2.73305	Sterimol/B2: 3.46862	Sterimol/B3: 3.47059
Sterimol/B4: 4.43251	Sterimol/L: 12.5831

Surface and Volume Properties
Accessible surface: 401.612	Positive charged surface: 197.986	Negative charged surface: 203.626	Volume: 187.75
Hydrophobic surface: 95.9432	Hydrophilic surface: 305.6688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03033724
PUBCHEM-ZINC03650137