MMsINC Database Search


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MMsINC code: MMs03404618

Type: Neutral
Formula: C₆H₁₁N₂O₄S₂-

SMILES:

S(SCC(N)C(O)=O)CC([NH-])C(O)=O

InChI:

InChI=1/C6H11N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,7H,1-2,8H2,(H,9,10)(H,11,12)/q-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7976 kcal/mol

Physical Properties
Molecular Weight: 239.296 g/mol	logS: -1.08501	SlogP: -0.4842	Reactive groups: 1

Topological Properties
Globularity: 0.0852063	Sterimol/B1: 2.50297	Sterimol/B2: 3.49297	Sterimol/B3: 3.58169
Sterimol/B4: 4.37728	Sterimol/L: 13.4167

Surface and Volume Properties
Accessible surface: 414.08	Positive charged surface: 238.215	Negative charged surface: 175.865	Volume: 193.5
Hydrophobic surface: 98.3016	Hydrophilic surface: 315.7784

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

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Ions/Tautomers related molecules: no related molecules available.