MMsINC Database Search


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MMsINC code: MMs01655768

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO4S/c1-11-3-2-6-15(10-11)20(16,17)12-4-5-13-14(9-12)19-8-7-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6891 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.50396	SlogP: 1.8784	Reactive groups: 0

Topological Properties
Globularity: 0.182475	Sterimol/B1: 2.60813	Sterimol/B2: 2.85151	Sterimol/B3: 5.88188
Sterimol/B4: 6.14776	Sterimol/L: 13.6445

Surface and Volume Properties
Accessible surface: 497.503	Positive charged surface: 353.73	Negative charged surface: 143.773	Volume: 266.375
Hydrophobic surface: 398.608	Hydrophilic surface: 98.895

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

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.