MMsINC Database Search


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MMsINC code: MMs02978213

Type: Neutral
Formula: C₁₂H₁₅NO₆S₂

SMILES:

S(=O)(=O)(NC(C(O)=O)CSCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO6S2/c1-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-20-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0016 kcal/mol

Physical Properties
Molecular Weight: 333.385 g/mol	logS: -2.68034	SlogP: 0.54432	Reactive groups: 0

Topological Properties
Globularity: 0.0609274	Sterimol/B1: 3.31388	Sterimol/B2: 3.43808	Sterimol/B3: 4.18275
Sterimol/B4: 5.37617	Sterimol/L: 17.5007

Surface and Volume Properties
Accessible surface: 536.974	Positive charged surface: 298.958	Negative charged surface: 238.017	Volume: 274.375
Hydrophobic surface: 270.889	Hydrophilic surface: 266.085

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

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

MMs02978214
PUBCHEM-ZINC03002645