MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03325268

Type: Neutral
Formula: C₁₁H₂₁NO₄S

SMILES:

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

InChI:

InChI=1/C11H21NO4S/c1-3-4-5-9(10(13)14)12-11(2)6-7-17(15,16)8-11/h9,12H,3-8H2,1-2H3,(H,13,14)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.04 kcal/mol

Physical Properties
Molecular Weight: 263.358 g/mol	logS: -1.70173	SlogP: 0.7966	Reactive groups: 0

Topological Properties
Globularity: 0.144288	Sterimol/B1: 3.13591	Sterimol/B2: 3.59019	Sterimol/B3: 3.64613
Sterimol/B4: 7.68023	Sterimol/L: 12.6439

Surface and Volume Properties
Accessible surface: 465.259	Positive charged surface: 294.039	Negative charged surface: 171.22	Volume: 243.5
Hydrophobic surface: 273.771	Hydrophilic surface: 191.488

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.