MMsINC Database Search


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MMsINC code: MMs03871653

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

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

InChI:

InChI=1/C8H15NO4S/c1-3-13-8(12)9-6(7(10)11)4-5-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.12825 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -1.35663	SlogP: 0.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0597917	Sterimol/B1: 2.56742	Sterimol/B2: 3.12985	Sterimol/B3: 3.42305
Sterimol/B4: 7.57778	Sterimol/L: 13.7326

Surface and Volume Properties
Accessible surface: 460.55	Positive charged surface: 294.36	Negative charged surface: 166.191	Volume: 203.625
Hydrophobic surface: 259.276	Hydrophilic surface: 201.274

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

MMs03871654
PUBCHEM-ZINC06843728