MMsINC Database Search


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MMsINC code: MMs00024255

Type: Neutral
Formula: C₇H₁₂O₄S₂

SMILES:

S(C(C(O)=O)C)CSC(C(O)=O)C

InChI:

InChI=1/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4552 kcal/mol

Physical Properties
Molecular Weight: 224.301 g/mol	logS: -1.9259	SlogP: 1.3565	Reactive groups: 0

Topological Properties
Globularity: 0.147026	Sterimol/B1: 2.1952	Sterimol/B2: 2.33201	Sterimol/B3: 4.58717
Sterimol/B4: 4.65882	Sterimol/L: 13.0464

Surface and Volume Properties
Accessible surface: 394.831	Positive charged surface: 225.897	Negative charged surface: 168.934	Volume: 187.125
Hydrophobic surface: 124.898	Hydrophilic surface: 269.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs00024256
ALFAAESAR-ZINC03132550