MMsINC Database Search


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MMsINC code: MMs00315190

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO4S/c1-11-4-6-15(7-5-11)20(16,17)12-2-3-13-14(10-12)19-9-8-18-13/h2-3,10-11H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8293 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.81741	SlogP: 1.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0667422	Sterimol/B1: 2.52023	Sterimol/B2: 3.25783	Sterimol/B3: 4.89902
Sterimol/B4: 5.05255	Sterimol/L: 15.637

Surface and Volume Properties
Accessible surface: 506.878	Positive charged surface: 360.371	Negative charged surface: 146.506	Volume: 270.375
Hydrophobic surface: 411.916	Hydrophilic surface: 94.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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.