MMsINC Database Search


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MMsINC code: MMs03325265

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)=50.7583 kcal/mol

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

Topological Properties
Globularity: 0.166176	Sterimol/B1: 3.37367	Sterimol/B2: 3.72181	Sterimol/B3: 4.00855
Sterimol/B4: 7.37279	Sterimol/L: 11.8478

Surface and Volume Properties
Accessible surface: 464.824	Positive charged surface: 290.672	Negative charged surface: 174.152	Volume: 244
Hydrophobic surface: 273.537	Hydrophilic surface: 191.287

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.