MMsINC Database Search


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MMsINC code: MMs00271099

Type: Neutral
Formula: C₁₀H₁₉NO₄S

SMILES:

S1(=O)(=O)CC(NC(CC(C)C)C(O)=O)CC1

InChI:

InChI=1/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6337 kcal/mol

Physical Properties
Molecular Weight: 249.331 g/mol	logS: -1.37452	SlogP: 0.2624	Reactive groups: 0

Topological Properties
Globularity: 0.158743	Sterimol/B1: 2.54416	Sterimol/B2: 3.173	Sterimol/B3: 4.60397
Sterimol/B4: 6.85409	Sterimol/L: 12.1498

Surface and Volume Properties
Accessible surface: 448.888	Positive charged surface: 268.591	Negative charged surface: 180.297	Volume: 227.75
Hydrophobic surface: 239.897	Hydrophilic surface: 208.991

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00271100
ASINEX-ZINC02426863