MMsINC Database Search


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MMsINC code: MMs03904687

Type: Neutral
Formula: C₄H₉NO₂S₂

SMILES:

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

InChI:

InChI=1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5761 kcal/mol

Physical Properties
Molecular Weight: 167.253 g/mol	logS: -1.37342	SlogP: 0.4095	Reactive groups: 1

Topological Properties
Globularity: 0.125523	Sterimol/B1: 2.78637	Sterimol/B2: 3.10776	Sterimol/B3: 3.75979
Sterimol/B4: 4.12235	Sterimol/L: 10.9619

Surface and Volume Properties
Accessible surface: 330.35	Positive charged surface: 173.866	Negative charged surface: 156.485	Volume: 141.625
Hydrophobic surface: 128.112	Hydrophilic surface: 202.238

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.