MMsINC Database Search


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MMsINC code: MMs00376209

Type: Neutral
Formula: C₁₁H₁₅NO₄S

SMILES:

S(=O)(=O)(NC(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C11H15NO4S/c1-8(2)12-17(13,14)9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7-8,12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6069 kcal/mol

Physical Properties
Molecular Weight: 257.31 g/mol	logS: -2.12688	SlogP: 1.1445	Reactive groups: 0

Topological Properties
Globularity: 0.124568	Sterimol/B1: 2.74962	Sterimol/B2: 3.45944	Sterimol/B3: 4.42978
Sterimol/B4: 5.94839	Sterimol/L: 13.2219

Surface and Volume Properties
Accessible surface: 450.951	Positive charged surface: 295.012	Negative charged surface: 155.939	Volume: 226.25
Hydrophobic surface: 313.331	Hydrophilic surface: 137.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.