MMsINC Database Search


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MMsINC code: MMs00287433

Type: Neutral
Formula: C₁₀H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C10H19NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.636 kcal/mol

Physical Properties
Molecular Weight: 249.331 g/mol	logS: -1.37452	SlogP: 0.4065	Reactive groups: 0

Topological Properties
Globularity: 0.114443	Sterimol/B1: 2.95107	Sterimol/B2: 3.29949	Sterimol/B3: 4.04807
Sterimol/B4: 7.8406	Sterimol/L: 12.9088

Surface and Volume Properties
Accessible surface: 462.717	Positive charged surface: 294.952	Negative charged surface: 167.765	Volume: 227.375
Hydrophobic surface: 269.991	Hydrophilic surface: 192.726

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: no related molecules available.