MMsINC Database Search


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MMsINC code: MMs00304137

Type: Neutral
Formula: C₉H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C9H17NO4S/c1-2-3-8(9(11)12)10-7-4-5-15(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7513 kcal/mol

Physical Properties
Molecular Weight: 235.304 g/mol	logS: -0.8593	SlogP: 0.0164	Reactive groups: 0

Topological Properties
Globularity: 0.134073	Sterimol/B1: 2.66745	Sterimol/B2: 3.07877	Sterimol/B3: 4.26844
Sterimol/B4: 7.01633	Sterimol/L: 11.9338

Surface and Volume Properties
Accessible surface: 432.309	Positive charged surface: 268.387	Negative charged surface: 163.922	Volume: 211
Hydrophobic surface: 238.758	Hydrophilic surface: 193.551

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.