MMsINC Database Search


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MMsINC code: MMs02852093

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-4(2-6(9)10)13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7978 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.47459	SlogP: -0.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0610229	Sterimol/B1: 2.07464	Sterimol/B2: 2.79196	Sterimol/B3: 3.08719
Sterimol/B4: 6.23964	Sterimol/L: 12.6224

Surface and Volume Properties
Accessible surface: 405.958	Positive charged surface: 258.393	Negative charged surface: 147.565	Volume: 181.875
Hydrophobic surface: 132.014	Hydrophilic surface: 273.944

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02852094
PUBCHEM-ZINC02015810