MMsINC Database Search


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MMsINC code: MMs02893946

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

S1CC(N(C1)C(OCC)=O)C(O)=O

InChI:

InChI=1/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.47469 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -0.90321	SlogP: 0.6024	Reactive groups: 0

Topological Properties
Globularity: 0.0706739	Sterimol/B1: 2.78332	Sterimol/B2: 3.21513	Sterimol/B3: 4.14088
Sterimol/B4: 4.63663	Sterimol/L: 11.7859

Surface and Volume Properties
Accessible surface: 393.715	Positive charged surface: 260.001	Negative charged surface: 133.714	Volume: 175.75
Hydrophobic surface: 199.881	Hydrophilic surface: 193.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02893947
PUBCHEM-ZINC02529189