MMsINC Database Search


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MMsINC code: MMs01725276

Type: Neutral
Formula: C₃H₇NO₂S

SMILES:

SCC(N)C(O)=O

InChI:

InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7461 kcal/mol

Physical Properties
Molecular Weight: 121.16 g/mol	logS: -0.2662	SlogP: -0.6719	Reactive groups: 1

Topological Properties
Globularity: 0.166355	Sterimol/B1: 2.55391	Sterimol/B2: 2.56701	Sterimol/B3: 3.21567
Sterimol/B4: 4.24334	Sterimol/L: 8.94918

Surface and Volume Properties
Accessible surface: 281.653	Positive charged surface: 171.475	Negative charged surface: 110.179	Volume: 105.375
Hydrophobic surface: 82.8996	Hydrophilic surface: 198.7534

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.