MMsINC Database Search


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MMsINC code: MMs03318609

Type: Neutral
Formula: C₁₂H₂₁NO₂S

SMILES:

S1CCC(NC(=O)C(CCCC)CC)C1=O

InChI:

InChI=1/C12H21NO2S/c1-3-5-6-9(4-2)11(14)13-10-7-8-16-12(10)15/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5774 kcal/mol

Physical Properties
Molecular Weight: 243.371 g/mol	logS: -3.96469	SlogP: 2.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0626196	Sterimol/B1: 2.25305	Sterimol/B2: 2.90997	Sterimol/B3: 3.16013
Sterimol/B4: 8.37267	Sterimol/L: 14.2617

Surface and Volume Properties
Accessible surface: 491.647	Positive charged surface: 335.394	Negative charged surface: 156.253	Volume: 245
Hydrophobic surface: 335.975	Hydrophilic surface: 155.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.