MMsINC Database Search


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MMsINC code: MMs03325274

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9731 kcal/mol

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

Topological Properties
Globularity: 0.137704	Sterimol/B1: 3.26783	Sterimol/B2: 3.27597	Sterimol/B3: 3.63603
Sterimol/B4: 7.76041	Sterimol/L: 12.7831

Surface and Volume Properties
Accessible surface: 465.643	Positive charged surface: 280.883	Negative charged surface: 184.76	Volume: 241.875
Hydrophobic surface: 268.786	Hydrophilic surface: 196.857

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.