MMsINC Database Search


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MMsINC code: MMs02452334

Type: Neutral
Formula: C₄H₉NO₃S

SMILES:

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

InChI:

InChI=1/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3972 kcal/mol

Physical Properties
Molecular Weight: 151.186 g/mol	logS: 0.46161	SlogP: -1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.097017	Sterimol/B1: 2.59608	Sterimol/B2: 2.74051	Sterimol/B3: 3.10403
Sterimol/B4: 4.37629	Sterimol/L: 10.3383

Surface and Volume Properties
Accessible surface: 315.502	Positive charged surface: 202.541	Negative charged surface: 112.961	Volume: 127.75
Hydrophobic surface: 148.758	Hydrophilic surface: 166.744

Pharmacophoric Properties
Hydrogen bond donors: 3	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.