MMsINC Database Search


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MMsINC code: MMs00345175

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6633 kcal/mol

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

Topological Properties
Globularity: 0.0550655	Sterimol/B1: 3.211	Sterimol/B2: 3.38251	Sterimol/B3: 3.42554
Sterimol/B4: 4.61121	Sterimol/L: 14.7261

Surface and Volume Properties
Accessible surface: 483.77	Positive charged surface: 332.924	Negative charged surface: 150.847	Volume: 244.375
Hydrophobic surface: 372.772	Hydrophilic surface: 110.998

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.