MMsINC Database Search


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MMsINC code: MMs00345176

Type: Neutral
Formula: C₁₂H₂₁NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)CC2CCCCC2)CC1

InChI:

InChI=1/C12H21NO3S/c14-12(8-10-4-2-1-3-5-10)13-11-6-7-17(15,16)9-11/h10-11H,1-9H2,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6345 kcal/mol

Physical Properties
Molecular Weight: 259.37 g/mol	logS: -2.90808	SlogP: 1.2601	Reactive groups: 0

Topological Properties
Globularity: 0.0782931	Sterimol/B1: 3.29524	Sterimol/B2: 3.43315	Sterimol/B3: 3.77846
Sterimol/B4: 4.37221	Sterimol/L: 14.8981

Surface and Volume Properties
Accessible surface: 481.745	Positive charged surface: 332.192	Negative charged surface: 149.554	Volume: 243.5
Hydrophobic surface: 373.118	Hydrophilic surface: 108.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.