MMsINC Database Search


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MMsINC code: MMs03206604

Type: Neutral
Formula: C₃H₇NO₃S

SMILES:

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

InChI:

InChI=1/C3H7NO3S/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)=37.2648 kcal/mol

Physical Properties
Molecular Weight: 137.159 g/mol	logS: -0.179	SlogP: -0.9612	Reactive groups: 1

Topological Properties
Globularity: 0.117484	Sterimol/B1: 2.40709	Sterimol/B2: 2.54752	Sterimol/B3: 3.30559
Sterimol/B4: 4.39706	Sterimol/L: 9.93234

Surface and Volume Properties
Accessible surface: 285.832	Positive charged surface: 166.768	Negative charged surface: 119.064	Volume: 109.5
Hydrophobic surface: 56.2911	Hydrophilic surface: 229.5409

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.