MMsINC Database Search


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MMsINC code: MMs02865133

Type: Neutral
Formula: C₃H₇NO₂S₂

SMILES:

S(S)CC(N)C(O)=O

InChI:

InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1698 kcal/mol

Physical Properties
Molecular Weight: 153.226 g/mol	logS: -1.37	SlogP: -0.0237	Reactive groups: 1

Topological Properties
Globularity: 0.109011	Sterimol/B1: 2.52994	Sterimol/B2: 2.5333	Sterimol/B3: 3.32026
Sterimol/B4: 4.39601	Sterimol/L: 10.5515

Surface and Volume Properties
Accessible surface: 304.182	Positive charged surface: 154.683	Negative charged surface: 149.499	Volume: 123.75
Hydrophobic surface: 124.115	Hydrophilic surface: 180.067

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.