MMsINC Database Search


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MMsINC code: MMs03505700

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S(CCC(NC(C(O)=O)C)C(O)=O)C

InChI:

InChI=1/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3324 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.87002	SlogP: 0.2554	Reactive groups: 0

Topological Properties
Globularity: 0.0705325	Sterimol/B1: 2.78748	Sterimol/B2: 2.89347	Sterimol/B3: 5.17022
Sterimol/B4: 5.58113	Sterimol/L: 12.6549

Surface and Volume Properties
Accessible surface: 428.118	Positive charged surface: 265.615	Negative charged surface: 162.503	Volume: 200.125
Hydrophobic surface: 195.831	Hydrophilic surface: 232.287

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

MMs03505701
PUBCHEM-ZINC06035957