MMsINC Database Search


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MMsINC code: MMs00446725

Type: Neutral
Formula: C₅H₉NO₃S

SMILES:

SCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0027 kcal/mol

Physical Properties
Molecular Weight: 163.197 g/mol	logS: -0.75477	SlogP: -0.4945	Reactive groups: 1

Topological Properties
Globularity: 0.108307	Sterimol/B1: 2.77078	Sterimol/B2: 3.19784	Sterimol/B3: 3.41738
Sterimol/B4: 5.40018	Sterimol/L: 10.2259

Surface and Volume Properties
Accessible surface: 334.29	Positive charged surface: 205.196	Negative charged surface: 129.094	Volume: 140.375
Hydrophobic surface: 164.225	Hydrophilic surface: 170.065

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

MMs00446726
AURORAFEINCHEMIE-ZINC00388237